ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000099
RECORD_TITLE: 3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 45 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 45eV
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$CHROMATOGRAPHY: RETENTION_TIME 736.747 s
AC$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$SPLASH: splash10-00di-0190000000-8e02e6181e389f2fce58
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  71.092239 1306.395264 2
  78.880768 1238.299438 2
  85.443031 1136.276123 2
  87.3573 1135.28894 2
  96.808075 1135.919067 2
  101.156326 1087.349731 2
  101.895836 1161.987061 2
  102.329689 1247.065918 2
  134.025421 1090.648193 2
  134.343399 1030.388306 2
  135.079636 2718.845459 4
  135.297211 1338.387573 2
  136.214264 1173.226562 2
  137.18251 1191.549316 2
  141.795975 1228.392334 2
  161.060135 1448.247925 2
  163.075195 25147.916016 42
  165.090179 2277.143555 4
  167.069839 4743.924316 8
  175.038116 2641.450684 4
  179.069855 17670.027344 29
  180.077408 5237.172852 9
  182.118759 1329.437866 2
  191.100677 1068.957397 2
  193.085876 4293.930176 7
  195.101486 26807.855469 44
  197.080765 27225.4375 45
  206.057098 10444.729492 17
  207.065125 43504.03125 72
  208.073059 24722.287109 41
  209.080765 5879.083496 10
  213.556503 1122.745483 2
  220.721039 1931.084229 3
  221.080856 603651.5625 999
  224.06749 75074.71875 124
//