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MassBank Record: KO001064

DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001064
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000i-0900000000-b36ac3d99b2cfd72c329
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.900 79208.0 5
  81.000 99010.0 6
  90.700 39604.0 2
  91.900 59406.0 4
  93.400 44554.5 3
  107.900 232673.5 14
  109.100 123762.5 7
  118.800 39604.0 2
  136.000 490099.5 29
  137.100 16638630.5 999
//

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