ACCESSION: MSBNK-Keio_Univ-KO000641
RECORD_TITLE: DL-3,4-Dihydroxymandelic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-0900000000-5ed666462a4d020d9bad
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.900 29703.0 4
  59.400 178218.0 22
  67.300 24752.5 3
  79.300 128713.0 16
  81.100 24752.5 3
  93.000 44554.5 5
  95.200 232673.5 28
  101.200 623763.0 76
  108.100 178218.0 22
  109.100 871288.0 106
  121.100 59406.0 7
  123.000 742575.0 90
  135.900 178218.0 22
  137.000 8242582.5 999
  153.100 311881.5 38
  183.100 262376.5 32
//