ACCESSION: MSBNK-Keio_Univ-KO000643
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-052r-3900000000-15fd25c25c09bb878912
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  44.900 14851.5 32
  46.300 84158.5 179
  51.400 49505.0 105
  52.300 19802.0 42
  53.400 34653.5 74
  59.300 74257.5 158
  79.200 39604.0 84
  91.800 207921.0 442
  92.200 123762.5 263
  108.200 470297.5 999
  109.200 242574.5 515
  119.000 34653.5 74
  123.400 14851.5 32
  135.900 440594.5 936
  136.800 356436.0 757
//