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MassBank Record: KO001814

Syringic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001814
RECORD_TITLE: Syringic 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 S018

CH$NAME: Syringate
CH$NAME: Syringic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O5
CH$EXACT_MASS: 198.05282
CH$SMILES: COc(c1)c(O)c(OC)cc(C(O)=O)1
CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
CH$LINK: CAS 530-57-4
CH$LINK: KEGG C10833
CH$LINK: NIKKAJI J11.712I
CH$LINK: PUBCHEM SID:13016
CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0060191

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$FOCUSED_ION: PRECURSOR_M/Z 197
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-1900000000-01d0ea76c3ba0db41782
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.800 24752.5 10
  78.200 455446.0 180
  89.300 356436.0 141
  91.300 178218.0 71
  95.200 74257.5 29
  105.800 712872.0 282
  120.900 2524755.0 999
  123.000 767327.5 304
  136.800 34653.5 14
  138.200 668317.5 264
  152.600 99010.0 39
  166.700 202970.5 80
  182.200 123762.5 49
  196.700 34653.5 14
//

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