MassBank Record: RP017702



 Ethyl vanillate; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 11541
AC$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 //