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MassBank Record: CE000101

3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000101
RECORD_TITLE: 3,4,5-Trimethoxycinnamic_acid; LC-ESI-ITFT; MS2; CE 70 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 70eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 738.217 s
AC$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$SPLASH: splash10-00di-0190000000-c690fb44764739147531
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  74.732635 1027.335938 2
  83.685776 1017.405823 2
  90.146294 1037.488037 2
  90.965775 1076.574097 2
  112.409271 1426.390381 3
  114.161613 1173.40625 2
  124.124084 1026.106323 2
  125.292038 1266.786377 2
  135.079498 1754.06665 3
  151.074432 1913.542358 3
  163.075134 18485.357422 33
  165.091125 1741.580322 3
  167.069489 3174.974609 6
  170.099274 1402.720703 3
  175.039993 2004.887329 4
  179.07019 15081.402344 27
  180.07843 3611.987549 7
  184.922592 1336.885742 2
  185.037338 1170.845215 2
  193.086517 4767.940918 9
  195.101822 21492.546875 39
  197.08078 25207.652344 45
  206.057419 9027.699219 16
  207.065109 34922.847656 63
  207.373795 1151.555786 2
  208.072937 25885.099609 47
  208.85347 1200.664062 2
  209.08075 4377.313477 8
  212.776245 1190.767212 2
  220.721634 2690.637207 5
  220.836685 2102.348633 4
  220.936829 3819.278076 7
  221.080826 554422.75 999
  221.228668 1833.463989 3
  221.439789 2043.860474 4
  224.067474 71308.070312 128
//

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