MassBank Record: KO001006



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

ACCESSION: KO001006
RECORD_TITLE: Salicylic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H020

CH$NAME: o-Hydroxybenzoate CH$NAME: Salicylate CH$NAME: o-Hydroxybenzoic acid CH$NAME: Salicylic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H6O3 CH$EXACT_MASS: 138.03169 CH$SMILES: OC(=O)c(c1)c(O)ccc1 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 69-72-7 CH$LINK: CHEBI 16914 CH$LINK: CHEMPDB SAL CH$LINK: KEGG C00805 CH$LINK: NIKKAJI J2.370A CH$LINK: PUBCHEM SID:4063
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 137 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9000000000-320b7cd879b61439cf42 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 39.200 504951.0 6 40.900 222772.5 3 42.800 34653.5 1 44.800 69307.0 1 49.000 29703.0 1 59.300 64356.5 1 63.300 39604.0 1 65.200 12153477.5 139 67.100 475248.0 5 74.900 2698022.5 31 78.800 49505.0 1 91.000 138614.0 2 93.100 87049592.0 999 //