ACCESSION: MSBNK-Keio_Univ-KO000642
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000i-1900000000-f7a0f4c346c5c2d4669f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  46.200 39604.0 13
  51.400 84158.5 28
  59.200 148515.0 49
  64.800 34653.5 11
  69.000 29703.0 10
  79.100 74257.5 24
  81.100 242574.5 80
  90.900 59406.0 20
  91.700 133663.5 44
  92.800 133663.5 44
  95.100 188119.0 62
  100.900 54455.5 18
  107.800 405941.0 134
  109.200 1054456.5 347
  119.200 39604.0 13
  123.000 99010.0 33
  136.100 648515.5 213
  137.300 3034656.5 999
//