ACCESSION: MSBNK-Keio_Univ-KO000640
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D066

CH$NAME: 3,4-Dihydroxymandelate
CH$NAME: 3,4-Dihydroxymandelic acid
CH$NAME: Dihydroxymandelic acid
CH$NAME: DL-3,4-Dihydroxymandelic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₅
CH$EXACT_MASS: 184.03717
CH$SMILES: OC(=O)C(O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
CH$LINK: CAS 775-01-9
CH$LINK: KEGG C05580
CH$LINK: NIKKAJI J128.158E
CH$LINK: PUBCHEM SID:9673
CH$LINK: INCHIKEY RGHMISIYKIHAJW-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-717de91658e43f0217e4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.100 178218.0 15
  60.900 39604.0 3
  83.000 19802.0 2
  91.700 14851.5 1
  95.400 34653.5 3
  96.800 19802.0 2
  101.000 1613863.0 138
  107.200 34653.5 3
  108.400 19802.0 2
  109.200 39604.0 3
  114.800 14851.5 1
  116.800 24752.5 2
  121.200 123762.5 11
  123.000 227723.0 20
  123.300 89109.0 8
  130.300 24752.5 2
  137.000 11643576.0 999
  138.900 564357.0 48
  143.200 19802.0 2
  150.300 24752.5 2
  153.000 465347.0 40
  165.200 54455.5 5
  183.100 3702974.0 318
//