ACCESSION: MSBNK-SMB_Measured-HSA001P0150001
RECORD_TITLE: 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
//
