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MassBank Record: KO001813

Syringic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001813
RECORD_TITLE: Syringic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0fka-0900000000-254d42fb132329839152
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.700 9901.0 4
  85.200 138614.0 51
  106.000 34653.5 13
  115.100 69307.0 26
  121.200 2698022.5 999
  123.100 44554.5 16
  125.000 49505.0 18
  138.200 1103961.5 409
  153.000 2301982.5 852
  166.700 118812.0 44
  181.900 707921.5 262
  197.100 1361387.5 504
//

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