MassBank Record: RP017002



 Salicylic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017002
RECORD_TITLE: Salicylic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 170

CH$NAME: Salicylic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C7H6O3 CH$EXACT_MASS: 138.0317 CH$SMILES: c1ccc(c(c1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 63-36-5 CH$LINK: CHEBI 16914 CH$LINK: KEGG C00805 CH$LINK: PUBCHEM CID:338 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 331
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.612 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 329.9821 MS$FOCUSED_ION: PRECURSOR_M/Z 139.039 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-1900000000-57b92a8860dee15888b8 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 63.0223 176 11 91.0187 56 3 92.0258 454 28 93.0335 2280 144 95.0359 56 3 98.0354 44 2 100.0395 66 4 121.0282 15772 999 122.0316 1546 97 123.0322 74 4 139.0386 110 6 //