ACCESSION: MSBNK-BGC_Munich-RP017713
RECORD_TITLE: Ethyl vanillate; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 177

CH$NAME: Ethyl vanillate
CH$NAME: ethyl 4-hydroxy-3-methoxybenzoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₂O₄
CH$EXACT_MASS: 196.0736
CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)OC
CH$IUPAC: InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
CH$LINK: CAS 617-05-0
CH$LINK: PUBCHEM CID:12038
CH$LINK: INCHIKEY MWAYRGBWOVHDDZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11541
CH$LINK: COMPTOX DTXSID2060670

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.069 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.0666
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0a7i-9500000000-cd92ce761ceeba3e4aa7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0238 1142 128
  65.0037 72 8
  67.0189 136 15
  69.0344 1632 183
  79.0188 8484 952
  80.0235 178 19
  81.0346 5198 583
  83.0378 28 3
  95.0142 758 85
  97.0293 190 21
  98.0342 54 6
  107.014 8900 999
  123.0083 72 8
  125.025 720 80
  151.0046 540 60
//