MassBank Record: RP017713



 Ethyl vanillate; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)