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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000151

Reserpine; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000151
RECORD_TITLE: Reserpine; 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$NAME: Reserpine
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.27338
CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
CH$LINK: PUBCHEM CID:5770
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: COMPTOX DTXSID7021237

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 778.795 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 609.28066
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0117920000-0f76604f9bf51d86cd1f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  174.091904 3894.676758 13
  192.102493 4254.183594 14
  195.065186 40196.953125 135
  204.1017 2496.039551 8
  206.759109 1164.515991 4
  224.12883 7281.390137 24
  230.925156 1388.599487 5
  236.128098 21174.308594 71
  250.953094 1139.664307 4
  261.827606 1050.615967 4
  270.552948 1236.361206 4
  286.285583 1291.516479 4
  286.418701 1307.341064 4
  288.13623 2246.650635 8
  303.903351 1380.962402 5
  322.141968 1793.93396 6
  333.160522 3194.900635 11
  334.144562 1412.839844 5
  336.159119 6786.333984 23
  337.129364 2033.283203 7
  348.158875 6267.972656 21
  353.128662 3047.932617 10
  354.175659 1850.525757 6
  365.185944 42522.59375 143
  366.167511 3027.463867 10
  368.149017 18647.833984 63
  380.187012 4732.541992 16
  397.211731 202914.953125 680
  404.170135 7102.998047 24
  413.207977 3253.331055 11
  416.172241 2037.451904 7
  434.179962 6417.166992 22
  436.196625 37505.296875 126
  448.196198 297971.09375 999
  548.22522 1539.29126 5
  560.225464 3597.386719 12
  577.253357 77014.398438 258
  580.011108 1131.251099 4
  580.250366 1542.116577 5
  591.267334 6623.444336 22
  592.251648 3637.00293 12
//

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