ACCESSION: MSBNK-Keio_Univ-KO001061
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0002-0900000000-1de0c714f607bebebf8b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  120.900 34653.5 1
  137.000 336634.0 4
  138.000 2797032.5 35
  151.100 29703.0 1
  152.700 613862.0 8
  195.800 14851.5 1
  197.200 79980278.0 999
//