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MassBank Record: KO001007

Salicylic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001007
RECORD_TITLE: Salicylic acid; LC-ESI-QQ; MS2; CE:50 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$LINK: PUBCHEM SID:4063
CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7026368

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 137
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9000000000-7d1b96d60026076a7ecc
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.300 673268.0 41
  41.200 504951.0 31
  43.000 84158.5 5
  49.200 103960.5 6
  50.800 34653.5 2
  52.800 19802.0 1
  59.200 24752.5 2
  63.700 34653.5 2
  65.000 7579215.5 467
  67.000 346535.0 21
  74.800 1792081.0 110
  79.800 14851.5 1
  90.800 44554.5 3
  92.100 108911.0 7
  93.100 16217838.0 999
//

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