updated RIKEN_IMS records

MassBank · Dec 21, 2023 · 92cdcf6 · 92cdcf6
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diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00001.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00001.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00001
 RECORD_TITLE: PC(14:0/10-HDoHE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/10-HDoHE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C44H76NO9P
-CH$EXACT_MASS: 794.066
+CH$EXACT_MASS: 793.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
 CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-20-22-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-23-26-30-34-41(46)33-29-25-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24-26,28-30,33,41-42,46H,6-8,10,12-14,16,18-20,22-23,27,31-32,34-40H2,1-5H3/b11-9-,17-15-,25-21-,28-24-,30-26-,33-29+
 CH$LINK: INCHIKEY XHKOSGCDDIGCOM-HIAJHCFCSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00002.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00002.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00002
 RECORD_TITLE: PC(14:0/11,12-EET); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/11,12-EET)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H76NO9P
-CH$EXACT_MASS: 770.044
+CH$EXACT_MASS: 769.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
 CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-15-16-17-20-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-21-18-19-23-27-31-40-39(52-40)30-26-22-13-11-9-7-2/h18,21-23,26-27,38-40H,6-17,19-20,24-25,28-37H2,1-5H3/b21-18-,26-22-,27-23-
 CH$LINK: INCHIKEY DMFROZQKUJHSEQ-BBJNULCMSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00003.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00003.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00003
 RECORD_TITLE: PC(14:0/11,12-EpETE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/11,12-EpETE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H74NO9P
-CH$EXACT_MASS: 768.028
+CH$EXACT_MASS: 767.510117
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
 CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-15-16-17-20-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-21-18-19-23-27-31-40-39(52-40)30-26-22-13-11-9-7-2/h9,11,18,21-23,26-27,38-40H,6-8,10,12-17,19-20,24-25,28-37H2,1-5H3/b11-9-,21-18-,26-22-,27-23-
 CH$LINK: INCHIKEY TVSGXZSCFNHDAX-PSXGFQQMSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00004.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00004.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00004
 RECORD_TITLE: PC(14:0/12-HEPE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/12-HEPE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H74NO9P
-CH$EXACT_MASS: 768.028
+CH$EXACT_MASS: 767.510117
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
 CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-15-16-17-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-19-18-20-24-28-32-39(44)31-27-23-13-11-9-7-2/h9,11,19-20,22-24,27-28,32,39-40,44H,6-8,10,12-18,21,25-26,29-31,33-38H2,1-5H3/b11-9-,22-19-,24-20-,27-23-,32-28+
 CH$LINK: INCHIKEY NITVXGRWSVORSJ-SYALBNJHSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00005.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00005.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00005
 RECORD_TITLE: PC(14:0/12-HETE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/12-HETE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H76NO9P
-CH$EXACT_MASS: 770.044
+CH$EXACT_MASS: 769.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
 CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-15-16-17-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-19-18-20-24-28-32-39(44)31-27-23-13-11-9-7-2/h19-20,22-24,27-28,32,39-40,44H,6-18,21,25-26,29-31,33-38H2,1-5H3/b22-19-,24-20-,27-23-,32-28+
 CH$LINK: INCHIKEY XWPQYCGWKCHBNI-XXKPAQGRSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00006.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00006.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00006
 RECORD_TITLE: PC(14:0/13-HODE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/13-HODE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C40H76NO9P
-CH$EXACT_MASS: 746.022
+CH$EXACT_MASS: 745.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
 CH$IUPAC: InChI=1S/C40H76NO9P/c1-6-8-10-11-12-13-14-17-20-23-27-31-39(43)47-35-38(36-49-51(45,46)48-34-33-41(3,4)5)50-40(44)32-28-24-21-18-15-16-19-22-26-30-37(42)29-25-9-7-2/h19,22,26,30,37-38,42H,6-18,20-21,23-25,27-29,31-36H2,1-5H3/b22-19-,30-26+
 CH$LINK: INCHIKEY JINASVOYGRQFGV-FHHGPMHOSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00007.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00007.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00007
 RECORD_TITLE: PC(14:0/14,15-EET); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/14,15-EET)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H76NO9P
-CH$EXACT_MASS: 770.044
+CH$EXACT_MASS: 769.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
 CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-11-12-13-14-18-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-16-15-17-20-23-27-31-40-39(52-40)30-26-9-7-2/h15,17,19,22-23,27,38-40H,6-14,16,18,20-21,24-26,28-37H2,1-5H3/b17-15-,22-19-,27-23-
 CH$LINK: INCHIKEY XPVWOPIANVQRMU-BPLRDOAPSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00008.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00008.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00008
 RECORD_TITLE: PC(14:0/14,15-EpETE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/14,15-EpETE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H74NO9P
-CH$EXACT_MASS: 768.028
+CH$EXACT_MASS: 767.510117
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
 CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-11-12-13-14-18-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-16-15-17-20-23-27-31-40-39(52-40)30-26-9-7-2/h9,15,17,19,22-23,26-27,38-40H,6-8,10-14,16,18,20-21,24-25,28-37H2,1-5H3/b17-15-,22-19-,26-9-,27-23-
 CH$LINK: INCHIKEY FHYDYOIUKNHLFK-XZHSAISMSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00009.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00009.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00009
 RECORD_TITLE: PC(14:0/14-HDoHE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/14-HDoHE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C44H76NO9P
-CH$EXACT_MASS: 794.066
+CH$EXACT_MASS: 793.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
 CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-20-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-18-17-19-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h9,11,17-18,22,24-26,28-30,34,41-42,46H,6-8,10,12-16,19-21,23,27,31-33,35-40H2,1-5H3/b11-9-,18-17-,26-22-,28-24-,29-25-,34-30+
 CH$LINK: INCHIKEY TYJYKEYAOVFVAE-CJKDJQRYSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00010.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00010.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00010
 RECORD_TITLE: PC(14:0/15-HEPE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/15-HEPE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H74NO9P
-CH$EXACT_MASS: 768.028
+CH$EXACT_MASS: 767.510117
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
 CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-13-14-15-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-16-18-21-24-28-32-39(44)31-27-11-9-7-2/h9,11,16,18,20,23-24,27-28,31,39-40,44H,6-8,10,12-15,17,19,21-22,25-26,29-30,32-38H2,1-5H3/b11-9-,18-16-,23-20-,28-24-,31-27+
 CH$LINK: INCHIKEY AFJHXIDOTBQORH-JKMPURNGSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00011.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00011.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00011
 RECORD_TITLE: PC(14:0/16,17-EpDPE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/16,17-EpDPE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C44H76NO9P
-CH$EXACT_MASS: 794.066
+CH$EXACT_MASS: 793.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
 CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-16-20-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-18-15-14-17-19-22-25-29-33-42-41(54-42)32-28-9-7-2/h9,15,17-19,24-25,27-29,40-42H,6-8,10-14,16,20-23,26,30-39H2,1-5H3/b18-15-,19-17-,27-24-,28-9-,29-25-
 CH$LINK: INCHIKEY XSMHNBNTCRXBRA-VKRSXDJLSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00012.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00012.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00012
 RECORD_TITLE: PC(14:0/17-HDoHE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/17-HDoHE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C44H76NO9P
-CH$EXACT_MASS: 794.066
+CH$EXACT_MASS: 793.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
 CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-17-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-16-14-15-18-20-23-26-30-34-41(46)33-29-9-7-2/h9,15-16,18-19,23,25-26,28-30,34,41-42,46H,6-8,10-14,17,20-22,24,27,31-33,35-40H2,1-5H3/b18-15-,19-16-,26-23-,28-25-,29-9-,34-30-
 CH$LINK: INCHIKEY XIXUOLCQYZQLDU-VETWEYJHSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00013.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00013.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00013
 RECORD_TITLE: PC(14:0/18-HETE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/18-HETE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H76NO9P
-CH$EXACT_MASS: 770.044
+CH$EXACT_MASS: 769.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
 CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-9-10-11-12-17-21-24-27-30-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-31-28-25-22-19-16-14-13-15-18-20-23-26-29-32-39(44)7-2/h14-16,18,22-23,25-26,39-40,44H,6-13,17,19-21,24,27-38H2,1-5H3/b16-14-,18-15-,25-22-,26-23-
 CH$LINK: INCHIKEY RRFRTLOPJLZEGS-GTLVVRNQSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00014.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00014.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00014
 RECORD_TITLE: PC(14:0/20-HDoHE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/20-HDoHE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C44H76NO9P
-CH$EXACT_MASS: 794.066
+CH$EXACT_MASS: 793.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
 CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-9-10-11-12-19-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-16-14-13-15-17-20-22-25-28-31-34-41(46)7-2/h13-14,17-18,20-21,25,27-28,30-31,34,41-42,46H,6-12,15-16,19,22-24,26,29,32-33,35-40H2,1-5H3/b14-13-,20-17-,21-18-,28-25-,30-27-,34-31+
 CH$LINK: INCHIKEY HZPZXWQVYTWQKM-NDDSZEFQSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00015.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00015.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00015
 RECORD_TITLE: PC(14:0/20-HETE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/20-HETE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H76NO9P
-CH$EXACT_MASS: 770.044
+CH$EXACT_MASS: 769.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
 CH$IUPAC: InChI=1S/C42H76NO9P/c1-5-6-7-8-9-10-18-21-24-27-30-33-41(45)49-38-40(39-51-53(47,48)50-37-35-43(2,3)4)52-42(46)34-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-32-36-44/h11,13-14,16-17,20,22,25,40,44H,5-10,12,15,18-19,21,23-24,26-39H2,1-4H3/b13-11-,16-14-,20-17-,25-22-
 CH$LINK: INCHIKEY RYLXJUAYJBSCLH-DDHPQPKWSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00016.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00016.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00016
 RECORD_TITLE: PC(14:0/5,6-EET); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/5,6-EET)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H76NO9P
-CH$EXACT_MASS: 770.044
+CH$EXACT_MASS: 769.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
 CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-16-18-20-21-23-25-27-30-39-40(52-39)31-29-33-42(45)51-38(37-50-53(46,47)49-35-34-43(3,4)5)36-48-41(44)32-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,25,27,38-40H,6-13,15,17-19,22-24,26,28-37H2,1-5H3/b16-14-,21-20-,27-25-
 CH$LINK: INCHIKEY JYPNXJQYEXPLII-XIBRFUBPSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00017.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00017.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00017
 RECORD_TITLE: PC(14:0/5-HEPE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/5-HEPE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H74NO9P
-CH$EXACT_MASS: 768.028
+CH$EXACT_MASS: 767.510117
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
 CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-31-39(44)32-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-27-25-23-20-17-15-13-11-9-7-2/h8,10,14,16,19,21,24,26,28,31,39-40,44H,6-7,9,11-13,15,17-18,20,22-23,25,27,29-30,32-38H2,1-5H3/b10-8-,16-14-,21-19-,26-24-,31-28+
 CH$LINK: INCHIKEY DDDQHQJLBJKDES-QEGCSVBVSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00018.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00018.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00018
 RECORD_TITLE: PC(14:0/5-HETE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/5-HETE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H76NO9P
-CH$EXACT_MASS: 770.044
+CH$EXACT_MASS: 769.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCCC
 CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-31-39(44)32-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-27-25-23-20-17-15-13-11-9-7-2/h14,16,19,21,24,26,28,31,39-40,44H,6-13,15,17-18,20,22-23,25,27,29-30,32-38H2,1-5H3/b16-14-,21-19-,26-24-,31-28+
 CH$LINK: INCHIKEY LVPZQXILCBLALS-MFPZUVIISA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00019.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00019.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00019
 RECORD_TITLE: PC(14:0/7-HDoHE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/7-HDoHE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C44H76NO9P
-CH$EXACT_MASS: 794.066
+CH$EXACT_MASS: 793.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
 CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-19-21-22-24-26-29-33-41(46)34-30-28-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-27-25-23-20-17-15-13-11-9-7-2/h8,10,14,16,19,21,24,26,28-30,33,41-42,46H,6-7,9,11-13,15,17-18,20,22-23,25,27,31-32,34-40H2,1-5H3/b10-8-,16-14-,21-19-,26-24-,30-28-,33-29+
 CH$LINK: INCHIKEY NSMDKNCXLJZHPJ-VQZZQLAPSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00020.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00020.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00020
 RECORD_TITLE: PC(14:0/8,9-EET); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/8,9-EET)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H76NO9P
-CH$EXACT_MASS: 770.044
+CH$EXACT_MASS: 769.525767
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
 CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-16-17-19-21-23-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-24-27-31-40-39(52-40)30-26-22-20-18-15-13-11-9-7-2/h15,18,22,24,26-27,38-40H,6-14,16-17,19-21,23,25,28-37H2,1-5H3/b18-15-,26-22-,27-24-
 CH$LINK: INCHIKEY XGKCSASZRMWSBA-WGNUEIFVSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00021.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00021.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00021
 RECORD_TITLE: PC(14:0/8,9-EpETE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/8,9-EpETE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H74NO9P
-CH$EXACT_MASS: 768.028
+CH$EXACT_MASS: 767.510117
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
 CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-16-17-19-21-23-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-24-27-31-40-39(52-40)30-26-22-20-18-15-13-11-9-7-2/h9,11,15,18,22,24,26-27,38-40H,6-8,10,12-14,16-17,19-21,23,25,28-37H2,1-5H3/b11-9-,18-15-,26-22-,27-24-
 CH$LINK: INCHIKEY VMQVWHISUBRBPL-LDSFAQSVSA-N

diff --git a/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00022.txt b/RIKEN_IMS/MSBNK-RIKEN_IMS-LQA00022.txt
@@ -1,13 +1,13 @@
 ACCESSION: MSBNK-RIKEN_IMS-LQA00022
 RECORD_TITLE: PC(14:0/8-HEPE); LC-ESI-QTOF; MS2
-DATE: 2017.09.05
+DATE: 2023.12.21 (Created 2017.09.05)
 AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
 LICENSE: CC BY
 COMMENT: RIKEN oxidized phospholipids
 CH$NAME: PC(14:0/8-HEPE)
 CH$COMPOUND_CLASS: Oxidized Phospholipid
 CH$FORMULA: C42H74NO9P
-CH$EXACT_MASS: 768.028
+CH$EXACT_MASS: 767.510117
 CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
 CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-16-18-20-22-24-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-25-28-32-39(44)31-27-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,25,27-28,31,39-40,44H,6-8,10,12-14,16,18-20,22,24,26,29-30,32-38H2,1-5H3/b11-9-,17-15-,23-21-,28-25-,31-27+
 CH$LINK: INCHIKEY BWTJFLCFIAZEOV-NCVXBTRTSA-N