MassBank Record: RP017701



 Ethyl vanillate; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 11541
AC$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 //