ACCESSION: MSBNK-Keio_Univ-KO001062
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-0900000000-eef7d6fcdfc540b1f4ba
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.200 94059.5 5
  69.400 29703.0 1
  70.700 39604.0 2
  87.700 14851.5 1
  98.800 29703.0 1
  114.800 267327.0 13
  120.800 79208.0 4
  124.800 59406.0 3
  136.200 178218.0 9
  137.300 11935655.5 580
  138.000 20564377.0 999
  151.100 277228.0 13
  152.900 465347.0 23
  196.700 326733.0 16
  197.200 5480203.5 266
//