ACCESSION: MSBNK-Keio_Univ-KO001005
RECORD_TITLE: Salicylic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0006-9000000000-2b17aea4ee0ddd6321cf
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  38.800 59406.0 1
  41.000 29703.0 1
  45.000 133663.5 1
  59.200 247525.0 1
  65.200 5306936.0 22
  67.100 113861.5 1
  75.200 584159.0 2
  91.200 84158.5 1
  92.200 321782.5 1
  93.100 241361627.5 999
  137.000 1173268.5 5
//