ACCESSION: MSBNK-RIKEN-PR100846
RECORD_TITLE: DL-4-Hydroxy-3-methoxymandelic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: DL-4-Hydroxy-3-methoxymandelic acid
CH$NAME: VMA
CH$NAME: 4-Hydroxy-3-methoxymandelate
CH$NAME: Vanillylmandelic acid
CH$NAME: Vanillomandelic acid
CH$NAME: Vanilmandelic acid
CH$NAME: Vanilinmandelic Acid
CH$NAME: alpha,4-Dihydroxy-3-methoxybenzeneacetic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$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: CAS 55-10-7
CH$LINK: CHEMSPIDER 1207
CH$LINK: KEGG C05584
CH$LINK: PUBCHEM CID:1245
CH$LINK: INCHIKEY CGQCWMIAEPEHNQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10861583

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 197.04502
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-5edd48e492ac7aceebcf
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  137.0244 820.4 999
  138.0318 360.5 439
  197.0450 359.1 437
//