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MassBank Record: KO001816

Syringic 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: KO001816
RECORD_TITLE: Syringic 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 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 50 V

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

PK$SPLASH: splash10-004r-9000000000-80475497b3098dd00777
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  38.900 44554.5 93
  51.000 59406.0 124
  62.000 24752.5 51
  62.700 34653.5 72
  77.900 480198.5 999
  89.000 282178.5 587
  95.300 143564.5 299
  120.700 14851.5 31
//

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