ACCESSION: MSBNK-Keio_Univ-KO001063
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:30 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 H056

CH$NAME: 4-Hydroxy-3-methoxymandelate
CH$NAME: 3-Methoxy-4-hydroxymandelate
CH$NAME: Vanillylmandelic acid
CH$NAME: DL-4-Hydroxy-3-methoxymandelic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₅
CH$EXACT_MASS: 198.05282
CH$SMILES: COc(c1)c(O)ccc1C(O)C(O)=O
CH$IUPAC: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
CH$LINK: KEGG C05584
CH$LINK: PUBCHEM SID:7910
CH$LINK: INCHIKEY CGQCWMIAEPEHNQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10861583

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

PK$SPLASH: splash10-000i-0900000000-838f6ca95b68432f863d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.800 64356.5 3
  91.700 34653.5 1
  96.900 34653.5 1
  107.800 34653.5 1
  108.400 14851.5 1
  109.100 24752.5 1
  114.700 44554.5 2
  119.100 39604.0 2
  136.100 351485.5 15
  137.000 23866360.5 999
  138.000 1450496.5 61
  181.900 44554.5 2
//