MassBank Record: RP017703



 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: RP017703
RECORD_TITLE: Ethyl vanillate; LC-ESI-QTOF; MS2; CE: 40; 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 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 4.072 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: splash10-01ox-9500000000-5371e6e2017d257e34be PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 54.0459 180 2 55.0537 96 1 57.0907 88 1 58.062 66 1 59.0123 134 2 60.0081 100 1 61.0857 66 1 62.0145 328 5 62.0599 90 1 63.0105 148 2 64.0522 196 3 64.0999 168 2 71.0128 224 3 71.0492 154 2 79.0535 1396 21 81.0327 22774 354 82.0406 5280 82 83.0446 252 3 91.0534 2718 42 92.0256 2430 37 92.0361 166 2 92.0577 252 3 93.033 64196 999 94.0366 4110 63 95.0488 11130 173 96.0165 108 1 97.0277 1144 17 97.065 360 5 102.0464 70 1 103.0546 708 11 104.0575 140 2 105.0334 146 2 105.0445 2212 34 106.0643 88 1 107.0121 144 2 107.049 204 3 108.0202 13270 206 109.0278 5582 86 110.036 24772 385 111.0436 10516 163 112.0469 774 12 121.029 144 2 123.044 634 9 124.0507 1084 16 125.0239 332 5 125.0597 496 7 126.0628 72 1 136.0158 460 7 137.0225 158 2 138.0202 86 1 141.0551 552 8 151.0389 4478 69 151.0497 3118 48 152.0426 344 5 153.0554 84 1 154.0257 450 7 //