ACCESSION: MSBNK-BGC_Munich-RP017702
RECORD_TITLE: Ethyl vanillate; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.072 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 197.0799
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808
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$SPLASH: splash10-0006-9400000000-688065f616df86a53b19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.0328 708 1
  93.0327 646568 999
  97.064 2646 4
  103.0536 2154 3
  107.0488 4132 6
  109.0283 1300 2
  110.0359 47632 73
  111.0437 85958 132
  112.047 4288 6
  121.0645 4482 6
  123.044 1106 1
  125.0597 107640 166
  126.0627 6724 10
  151.0383 47948 74
  152.0415 3418 5
  168.0409 730 1
  169.0487 39650 61
  197.081 1164 1
//