MassBank · sneumann · Dec 21, 2023
diff --git a/IPB_Halle/MSBNK-SMB_Measured-HSA001P0150001.txt b/IPB_Halle/MSBNK-SMB_Measured-HSA001P0150001.txt
@@ -0,0 +1,90 @@
+ACCESSION: MSBNK-SMB_Measured-HSA001P0150001
+RECORD_TITLE: Annotated; Methionine; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
+DATE: 2023.12.15
+AUTHORS: Shin-MassBank project
+LICENSE: CC BY-NC-SA
+PUBLICATION: Shin-MassBank project in preparaion
+COMMENT: This is an averaged mass spectra data created by integrating product ion scan data obtained from the follwing DDA dataset.
+COMMENT: REPOSITORY MB-POST
+COMMENT: DATASET_ID In preparaion
+COMMENT: DATASET_TITLE Test DDA dataset obtained from NIST1950 by HILIC/AEX-MS
+COMMENT: DATASET_AUTHORS Takahashi, M, Torigoe, T, Izumi, Y, Bamba, T., Kyoshu University
+COMMENT: DATASET_FILE_NUM 22
+COMMENT: NUM_AVERAGED_SPEC 32
+COMMENT: RETENTION_TIME_STDEV 0.08023311301130888
+COMMENT: PRECURSOR_M/Z_RAW 150.0579910
+COMMENT: PRECURSOR_M/Z_STDEV 3.895066773774156e-05
+COMMENT: PRECURSOR_IN_MS1 m/z 150.05801, int 33.000, with delta m/z 0.101775096 ppm
+COMMENT: SPECTRUM_CONSISTENCY 0.855
+COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 151.0613251 in MS1, int 1.000, cor with prec 0.963
+COMMENT: PROPOSED_ISOTOPE_STATE ND
+COMMENT: PROPOSED_ION_FORM M+NH4 due to occurence of M+H at m/z 133.0313953 in MS1, int 2.000, cor with prec 0.963
+COMMENT: PROPOSED_MAX_NUM_S 1 due to occurence of m/z 152.0537465 in MS1, relint to prec 0.030, cor with prec 0.935
+COMMENT: PROPOSED_MF_FROM_PRECMZ C5H11NO2S of M+H with delta m/z -0.046964 ppm
+COMMENT: PROPOSED_MF_FROM_PRECMZ C5H8O2S of M+NH4 with delta m/z -0.068169 ppm
+COMMENT: PROPOSED_FROM_SPEC_SIMILARITY FFEARJCKVFRZRR-UHFFFAOYSA-N Total 3 hit with max score 0.956 of C5H11NO2S IPB_Halle-PB000441 Methionine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
+COMMENT: PROPOSED_FROM_SPEC_SIMILARITY FFEARJCKVFRZRR-BYPYZUCNSA-N Total 2 hit with max score 0.783 of C5H11NO2S Keio_Univ-KO003333 L-Methionine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
+COMMENT: ANNOTATED This spectra was manually annotated by the Shin-MassBank project based on the spectra similarity (Cosine product > 0.7)
+COMMENT: ANNOTATED One of the possible structural isomers is shown as a representative in this record
+CH$NAME: Methionine
+CH$NAME: 2-amino-4-methylsulfanylbutanoic acid
+CH$COMPOUND_CLASS: Natural product
+CH$FORMULA: C5H11NO2S
+CH$EXACT_MASS: 149.05104977
+CH$SMILES: CSCCC(C(=O)O)N
+CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
+CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:876
+SP$SCIENTIFIC_NAME: Homo sapiens
+SP$LINK: NCBI-TAXONOMY 9606 
+SP$SAMPLE: Serum
+AC$INSTRUMENT: Nexera X2 UHPLC system, Shimadzu - Q Exactive Orbitrap, Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
+AC$MASS_SPECTROMETRY: COLLISION_GAS N2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 4.0 kV
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: MASS_ACCURACY MS1 0.75 ppm, MS2 4.0 ppm.
+AC$CHROMATOGRAPHY: COLUMN_NAME GL-HilicAex 2.1 x 150 mm, 5 mm (Resonac)
+AC$CHROMATOGRAPHY: FLOW_GRADIENT B conc(%). 0 min: 95, 0.5 min: 95, 15.5 min: 40, 16.5 min: 0, 26.5 min: 0, 27.5 min: 95, 35 min: 95.
+AC$CHROMATOGRAPHY: FLOW_RATE 0.4 mL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.991060031250003
+MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583323
+MS$DATA_PROCESSING: COMMENT Product ions inconsistent with prec ion (correlation coefficient < 0.7) were removed.
+MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA dataset
+PK$SPLASH: splash10-0udi-2900000000-2accdcb8caf8d1a9255d
+PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
+  56.0495888 56.0502205 0.2123 345 23.55 0.9802 32
+  61.0106893 61.0113297 0.4376 168 11.28 0.9751 32
+  74.0236162 74.0242081 1.4360  23 4.97 0.8746 32
+  74.0600621 74.0606537 1.2989  43 5.95 0.9465 32
+  85.0283420 85.0288218 1.2067  15 3.39 0.8687 26
+  86.0600658 86.0605325 1.8162  11 5.31 -0.1716 27
+  87.0263023 87.0267563 0.9905  50 7.06 0.9252 32
+  88.0393116 88.0397518 1.9582  16 8.42 -0.1182 29
+  102.0549898 102.0552940 0.3851 226 13.29 0.9817 32
+  104.0528678 104.0531540 0.1797 999 0.00 0.9835 32
+  109.0759731 109.0762100 1.7392  24 13.98 -0.2792 32
+  133.0318391 133.0317612 0.2864 694 32.93 0.9762 32
+  150.0268814 150.0267792 1.8163  60 28.36 -0.1254 32
+  150.0379745 150.0378723 2.6020  16 9.40 0.4770 31
+  150.0580627 150.0579605 1.0782 208 16.48 1.0000 32
+  150.0912735 150.0911713 1.4138  19 10.42 -0.1177 31
+  150.1023971 150.1022949 0.6969 138 89.75 -0.2845 32
+  150.1277039 150.1276016 2.0269  23 11.65 0.0726 32
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+  56.049589 345.00 345
+  61.010689 168.00 168
+  74.023616 23.00 23
+  74.060062 43.00 43
+  85.028342 15.00 15
+  87.026302 50.00 50
+  102.054990 226.00 226
+  104.052868 999.00 999
+  133.031839 694.00 694
+  150.058063 208.00 208
+//
diff --git a/IPB_Halle/MSBNK-SMB_Measured-HSA002P0203001.txt b/IPB_Halle/MSBNK-SMB_Measured-HSA002P0203001.txt
@@ -0,0 +1,75 @@
+ACCESSION: MSBNK-SMB_Measured-HSA002P0203001
+RECORD_TITLE: Annotated; Tryptophan; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
+DATE: 2023.12.15
+AUTHORS: Shin-MassBank project
+LICENSE: CC BY-NC-SA
+PUBLICATION: Shin-MassBank project in preparaion
+COMMENT: This is an averaged mass spectra data created by integrating product ion scan data obtained from the follwing DDA dataset.
+COMMENT: REPOSITORY MB-POST
+COMMENT: DATASET_ID In preparaion
+COMMENT: DATASET_TITLE Test DDA dataset obtained from NIST1950 by HILIC/AEX-MS
+COMMENT: DATASET_AUTHORS Takahashi, M, Torigoe, T, Izumi, Y, Bamba, T., Kyoshu University
+COMMENT: DATASET_FILE_NUM 22
+COMMENT: NUM_AVERAGED_SPEC 56
+COMMENT: RETENTION_TIME_STDEV 0.10451216692731796
+COMMENT: PRECURSOR_M/Z_RAW 203.0827789
+COMMENT: PRECURSOR_M/Z_STDEV 4.128103397112581e-05
+COMMENT: PRECURSOR_IN_MS1 m/z 203.08278, int 193.000, with delta m/z -0.000150993 ppm
+COMMENT: SPECTRUM_CONSISTENCY 0.988
+COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 204.0859833 in MS1, int 23.000, cor with prec 0.984
+COMMENT: PROPOSED_ISOTOPE_STATE ND
+COMMENT: PROPOSED_ION_FORM M-H due to occurence of M+K-2H at m/z 241.0387421 in MS1, int 18.000, cor with prec 0.718
+COMMENT: PROPOSED_MAX_NUM_S 0
+COMMENT: PROPOSED_MF_FROM_PRECMZ C11H12N2O2 of M-H with delta m/z -0.244990 ppm
+COMMENT: PROPOSED_FROM_SPEC_SIMILARITY QIVBCDIJIAJPQS-UHFFFAOYSA-N Total 12 hit with max score 0.985 of C11H12N2O2 MPI_for_Chemical_Ecology-CE000347 Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
+COMMENT: PROPOSED_FROM_SPEC_SIMILARITY QIVBCDIJIAJPQS-VIFPVBQESA-N Total 4 hit with max score 0.897 of C11H12N2O2 RIKEN-PR100498 L-Tryptophan; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
+COMMENT: ANNOTATED This spectra was manually annotated by the Shin-MassBank project based on the spectra similarity (Cosine product > 0.7)
+COMMENT: ANNOTATED One of the possible structural isomers is shown as a representative in this record
+CH$NAME: Tryptophan
+CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
+CH$COMPOUND_CLASS: Natural product
+CH$FORMULA: C11H12N2O2
+CH$EXACT_MASS: 204.089877630
+CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
+CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
+CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
+CH$LINK: PUBCHEM CID:6305
+SP$SCIENTIFIC_NAME: Homo sapiens
+SP$LINK: NCBI-TAXONOMY 9606 
+SP$SAMPLE: Serum
+AC$INSTRUMENT: Nexera X2 UHPLC system, Shimadzu - Q Exactive Orbitrap, Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
+AC$MASS_SPECTROMETRY: COLLISION_GAS N2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 4.0 kV
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: MASS_ACCURACY MS1 0.75 ppm, MS2 2.0 ppm.
+AC$CHROMATOGRAPHY: COLUMN_NAME GL-HilicAex 2.1 x 150 mm, 5 mm (Resonac)
+AC$CHROMATOGRAPHY: FLOW_GRADIENT B conc(%). 0 min: 95, 0.5 min: 95, 15.5 min: 40, 16.5 min: 0, 26.5 min: 0, 27.5 min: 95, 35 min: 95.
+AC$CHROMATOGRAPHY: FLOW_RATE 0.4 mL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.876057955357144
+MS$FOCUSED_ION: PRECURSOR_M/Z 203.0826518
+MS$DATA_PROCESSING: COMMENT Product ions inconsistent with prec ion (correlation coefficient < 0.7) were removed.
+MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA dataset
+PK$SPLASH: splash10-0uxr-2890000000-81fc867f5d8e09b9955f
+PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
+  72.0091242 72.0090790 0.8082 164 22.98 0.9825 56
+  74.0247543 74.0247116 0.7335 145 14.86 0.9861 56
+  116.0505628 116.0505600 0.4205 558 39.96 0.9932 56
+  142.0661814 142.0661545 0.8778 158 22.61 0.9843 56
+  159.0927720 159.0927124 1.0604 219 25.93 0.9904 56
+  186.0559270 186.0558624 2.0037  42 8.69 0.9610 44
+  203.0827238 203.0826569 0.4860 999 0.00 1.0000 56
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+  72.009124 164.00 164
+  74.024754 145.00 145
+  116.050563 558.00 558
+  142.066181 158.00 158
+  159.092772 219.00 219
+  186.055927 42.00 42
+  203.082724 999.00 999
+//