ACCESSION: MSBNK-BGC_Munich-RP017701
RECORD_TITLE: Ethyl vanillate; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-014j-0900000000-4a4872503777ea98be23
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  91.0551 508 1
  93.0328 52596 161
  93.0692 7790 23
  94.0364 1684 5
  94.0736 406 1
  97.0646 370 1
  107.0486 912 2
  110.0359 5488 16
  111.0434 5700 17
  121.0646 26800 82
  122.0681 1986 6
  125.0597 115574 354
  126.0625 6464 19
  151.0383 27288 83
  152.0417 1840 5
  153.0909 666 2
  168.0408 1114 3
  169.0487 325658 999
  171.0536 2254 6
  181.0479 360 1
  196.0723 1694 5
  197.0801 273068 837
  199.0857 1940 5
//