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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)

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$LINK: PUBCHEM SID:4063
CH$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 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
//

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