ACCESSION: MSBNK-Keio_Univ-KO001815
RECORD_TITLE: Syringic 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 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 40 V

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

PK$SPLASH: splash10-00b9-9500000000-49a00cfe65ce9eabeb4c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.300 24752.5 25
  63.000 44554.5 44
  78.100 1004951.5 999
  89.300 485149.0 482
  90.900 99010.0 98
  95.200 292079.5 290
  106.100 316832.0 315
  121.200 257426.0 256
  122.900 584159.0 581
  138.100 79208.0 79
//