ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 11541
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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
//