ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000100
RECORD_TITLE: 3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: 3,4,5-Trimethoxycinnamic_acid
CH$COMPOUND_CLASS: Natural Product; Carboxylic acid
CH$FORMULA: C₁₂H₁₄O₅
CH$EXACT_MASS: 238.08413
CH$SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
CH$LINK: PUBCHEM CID:735755
CH$LINK: INCHIKEY YTFVRYKNXDADBI-SNAWJCMRSA-N

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 737.481 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 239.09141
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0190000000-b96acc7d851ea2cbe471
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  68.691849 1108.955444 2
  69.434067 1223.237549 2
  76.467094 1180.890991 2
  80.442368 1189.487549 2
  83.343582 1268.155884 2
  100.123192 1301.046021 2
  104.008743 1307.8479 2
  110.841225 1325.599731 2
  122.260521 1164.294556 2
  129.343613 1038.534668 2
  132.557724 1138.471802 2
  135.081177 2575.059326 4
  138.017853 1340.809082 2
  140.679398 1372.985596 2
  143.619949 1400.711304 2
  147.04451 1581.378418 3
  151.076904 1340.445312 2
  152.639618 1176.397705 2
  163.075272 24526.146484 40
  165.091171 2277.17334 4
  167.07016 3509.669434 6
  169.085632 2040.216064 3
  175.038452 2592.445801 4
  176.358505 1558.154053 3
  179.069946 14791.026367 24
  180.078033 4876.792969 8
  189.051254 1237.119751 2
  193.086578 5495.069824 9
  195.101578 25149.632812 41
  197.080734 24873.777344 41
  206.057526 9563.046875 16
  207.065033 39275.511719 65
  208.072906 26360.496094 43
  209.080765 5430.191406 9
  220.718719 1882.493774 3
  221.080887 607769.625 999
  221.465149 1358.926636 2
  224.067551 76839.71875 126
  227.815247 1178.053345 2
  237.43219 1207.199341 2
  238.139465 1427.845093 2
//