ACCESSION: MSBNK-Eawag-EQ324101
RECORD_TITLE: Resveratrol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3241

CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.07864
CH$SMILES: Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2
CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
CH$LINK: CAS 501-36-0
CH$LINK: HMDB HMDB03747
CH$LINK: KEGG C03582
CH$LINK: LIPIDMAPS LMPK13090005
CH$LINK: PUBCHEM CID:445154
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N
CH$LINK: CHEMSPIDER 392875
CH$LINK: COMPTOX DTXSID4031980

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.086
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0390000000-f19a725fa516c1ccd06d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0284 C4H5O2+ 1 85.0284 0.28
  91.0542 C7H7+ 1 91.0542 -0.73
  95.0491 C6H7O+ 1 95.0491 -0.43
  107.0491 C7H7O+ 1 107.0491 -0.39
  111.044 C6H7O2+ 1 111.0441 -0.23
  119.0491 C8H7O+ 1 119.0491 -0.01
  120.0567 C8H8O+ 1 120.057 -2.47
  121.0283 C7H5O2+ 1 121.0284 -0.79
  123.044 C7H7O2+ 1 123.0441 -0.78
  135.044 C8H7O2+ 1 135.0441 -0.71
  136.0516 C8H8O2+ 1 136.0519 -2.36
  141.0698 C11H9+ 1 141.0699 -0.4
  145.0648 C10H9O+ 1 145.0648 -0.22
  157.0648 C11H9O+ 1 157.0648 0.12
  159.0801 C11H11O+ 1 159.0804 -2.15
  165.0697 C13H9+ 1 165.0699 -1.13
  169.0646 C12H9O+ 1 169.0648 -1.01
  171.0439 C11H7O2+ 1 171.0441 -1.15
  173.0599 C11H9O2+ 1 173.0597 1.12
  183.0804 C13H11O+ 1 183.0804 -0.34
  187.0753 C12H11O2+ 1 187.0754 -0.19
  193.0645 C14H9O+ 1 193.0648 -1.61
  201.0905 C13H13O2+ 1 201.091 -2.57
  211.0753 C14H11O2+ 1 211.0754 -0.41
  229.0857 C14H13O3+ 1 229.0859 -1.01
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  85.0284 26994.1 1
  91.0542 260701.4 9
  95.0491 103636 3
  107.0491 826066.5 30
  111.044 337441.3 12
  119.0491 1600219.4 59
  120.0567 60994.2 2
  121.0283 54043.6 2
  123.044 58284.2 2
  135.044 5172427.2 193
  136.0516 65132.8 2
  141.0698 51721.7 1
  145.0648 176082.5 6
  157.0648 33999.9 1
  159.0801 74659.4 2
  165.0697 121616.1 4
  169.0646 28386.8 1
  171.0439 37374.3 1
  173.0599 27443.9 1
  183.0804 489316.2 18
  187.0753 105735.8 3
  193.0645 138019.3 5
  201.0905 112967 4
  211.0753 923021.6 34
  229.0857 26709591.9 999
//