ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000098
RECORD_TITLE: 3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 736.035 s
AC$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$SPLASH: splash10-00di-0190000000-c166d05b1d38a4369d13
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  72.259766 1314.115967 2
  78.502174 1063.273804 2
  79.4254 1124.650024 2
  87.255707 1161.264282 2
  89.26683 1109.014893 2
  95.863777 1110.810913 2
  98.353012 1057.940308 2
  98.570229 1311.450073 2
  103.103905 1226.236694 2
  122.945625 1187.09729 2
  123.260773 1277.427734 2
  135.081055 1928.336914 3
  145.201721 1243.156738 2
  151.074524 1600.996704 3
  151.765289 1343.268433 2
  163.075165 24756.271484 42
  165.091125 3063.266113 5
  167.069244 3993.974365 7
  168.32869 1124.641968 2
  175.039474 2798.276367 5
  179.070023 17834.138672 30
  179.481827 1244.630859 2
  180.07753 4261.716797 7
  193.085968 6270.750488 11
  195.10144 24516.113281 41
  196.872681 1334.643188 2
  197.080841 26970.476562 46
  203.373642 1120.932007 2
  206.057434 10112.050781 17
  207.065262 40277.007812 68
  208.073013 28958.398438 49
  209.08078 6080.348145 10
  220.605743 2062.3125 3
  220.719208 2644.519775 4
  221.080856 590906.3125 999
  224.06752 77291.992188 131
//