ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000114
RECORD_TITLE: Berberine; LC-ESI-ITFT; MS2; CE 45 eV; [M]+
DATE: 2016.01.19 (Created 2012.04.11, modified 2012.04.13)
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$NAME: Berberine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₂₀H₁₈NO₄⁺
CH$EXACT_MASS: 336.12358
CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
CH$LINK: PUBCHEM CID:2353
CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9043857

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$CHROMATOGRAPHY: RETENTION_TIME 594.702 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-00di-0019000000-14f0c8e22b0bd2c71ed0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  90.816643 1156.646484 1
  99.82299 1235.125977 1
  101.91452 1000.799011 1
  118.39061 1058.071533 1
  131.647491 1254.741821 1
  137.205917 1130.714722 1
  137.935364 1202.015381 1
  161.261292 1453.958374 1
  167.432083 1301.630005 1
  182.686249 1244.420898 1
  187.524963 1085.203369 1
  188.071533 2241.572266 1
  188.442719 1031.676636 1
  207.982147 1476.539429 1
  220.541367 1567.667114 1
  221.72464 1246.488647 1
  230.600464 1247.475342 1
  247.077393 1784.212646 1
  275.094299 9005.745117 4
  275.369019 1188.504395 1
  291.09082 5211.323242 2
  291.528778 2550.297852 1
  291.881073 4329.142578 2
  292.098206 637952.0625 301
  292.31604 2827.637207 1
  292.66922 1964.419067 1
  293.101654 9365.412109 4
  302.481049 1874.836792 1
  303.088867 4013.616699 2
  304.098206 39167.898438 18
  305.106049 20460.212891 10
  306.077637 36008.441406 17
  315.911835 1221.341919 1
  318.076294 5488.475098 3
  319.082886 3067.202881 1
  319.841949 2386.572998 1
  320.093475 473499.875 224
  320.849915 14412.077148 7
  321.100769 2116397.25 999
  321.347076 8103.827637 4
  321.900757 1746.474243 1
  322.103577 37894.476562 18
  336.123688 290766.65625 137
  336.415924 2371.287598 1
  336.677917 1754.619507 1
  336.857758 3365.738037 2
  337.126984 556212.9375 263
  337.392517 2617.621582 1
  337.838165 2162.549805 1
//