ACCESSION: MSBNK-SMB_Measured-HSA002P0137000
RECORD_TITLE: Salicylic acid; 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 61
COMMENT: RETENTION_TIME_STDEV 0.12904513095253559
COMMENT: PRECURSOR_M/Z_RAW 137.0244293
COMMENT: PRECURSOR_M/Z_STDEV 2.4270851887080256e-05
COMMENT: PRECURSOR_IN_MS1 m/z 137.02443, int 260.000, with delta m/z -0.000155367 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.952
COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 138.0277710 in MS1, int 19.000, cor with prec 0.992
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C7H6O3 of M-H with delta m/z 0.173873 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY YGSDEFSMJLZEOE-UHFFFAOYSA-N Total 14 hit with max score 0.994 of C7H6O3 Keio_Univ-KO001004 Salicylic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY FJKROLUGYXJWQN-UHFFFAOYSA-N Total 5 hit with max score 0.990 of C7H6O3 RIKEN-PR100596 4-Hydroxybenzoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY IJFXRHURBJZNAO-UHFFFAOYSA-N Total 2 hit with max score 0.955 of C7H6O3 Keio_Univ-KO000999 m-Hydroxybenzoic acid; 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$NAME: Salicylic acid
CH$NAME: 2-hydroxybenzoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C7H6O3
CH$EXACT_MASS: 138.031694049
CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O
CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: INCHIKEY
YGSDEFSMJLZEOE-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:338
SP$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 7.055466983606555
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0243939
MS$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: splash10-0006-9300000000-0dc345b7af2c9a83ba01
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
65.9985178 65.9984665 1.0258 22 20.19 0.3949 59
93.0345622 93.0345459 0.2010 999 0.00 0.9974 61
137.0244267 137.0244141 0.6247 365 29.74 1.0000 61
137.0354741 137.0354614 2.4957 93 75.37 0.5934 45
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
93.034562 999.00 999
137.024427 365.00 365
//
