MassBank Record: RP017013



 Salicylic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017013
RECORD_TITLE: Salicylic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
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 NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.600 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 93.0346 MS$FOCUSED_ION: PRECURSOR_M/Z 137.0244 MS$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$SPLASH: splash10-014l-9000000000-4d89ce26a24f1128b750 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 65.0395 77242 999 67.0193 1136 14 75.0242 5612 72 76.0279 100 1 91.0187 128 1 93.0347 63004 814 //