ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000113
RECORD_TITLE: Berberine; LC-ESI-ITFT; MS2; CE 35 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 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$CHROMATOGRAPHY: RETENTION_TIME 593.994 s
AC$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$SPLASH: splash10-00dr-0019000000-60003f93e70ee242f1c4
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  90.26461 1070.861572 1
  94.085289 1199.979004 1
  95.539795 1293.878784 1
  96.858139 1142.274414 1
  102.825806 1194.19873 1
  116.069061 1110.929443 1
  124.478836 1306.225952 1
  131.283493 1209.157104 1
  132.748184 1050.289551 1
  134.997864 1148.022705 1
  135.623428 1299.143311 1
  188.071579 2614.663086 1
  188.431351 1500.96228 1
  194.212753 1092.759399 1
  208.285187 1462.98584 1
  275.093964 9620.599609 5
  291.090759 6452.966797 3
  291.527527 1736.20813 1
  291.879242 2830.261719 1
  292.098145 590485.8125 308
  292.66745 1467.233154 1
  293.100952 16544.582031 9
  302.483185 1978.216431 1
  303.090942 4418.171875 2
  304.098175 34829.667969 18
  305.10556 19328.630859 10
  306.077667 31612.105469 16
  308.128723 1772.301147 1
  318.077057 5311.782715 3
  319.080719 2437.00708 1
  319.241943 1186.511597 1
  320.093536 450036.0625 235
  320.445984 7444.720703 4
  321.10083 1914447.875 999
  321.51535 3190.970459 2
  321.756073 5555.456543 3
  321.898376 1405.485718 1
  322.103973 61821.40625 32
  323.779083 1061.385986 1
  335.422363 3267.639648 2
  335.600952 1226.834961 1
  335.855896 4106.665039 2
  336.123688 757948.5625 396
  336.393768 2705.19165 1
  336.592255 1930.668091 1
  336.858459 2809.248779 1
  337.126862 671364.4375 350
  337.397369 2281.367188 1
  337.841553 1324.017822 1
//