MassBank MassBank Search Contents Download

MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000148

Reserpine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000148
RECORD_TITLE: Reserpine; 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$NAME: Reserpine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 776.595 s
AC$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$SPLASH: splash10-0002-0007920000-e0f73b5fcd3ba69e3f41
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  166.84137 1167.852295 2
  172.949738 1147.36145 2
  174.090973 7307.729492 13
  192.101501 8029.02832 14
  195.065155 61022.214844 105
  204.101013 3846.315674 7
  213.400299 1389.056641 2
  215.118927 3108.488281 5
  222.109848 1502.744751 3
  224.128326 10843.086914 19
  236.128021 30998.296875 53
  239.878159 1273.604004 2
  242.140259 2715.155029 5
  254.139587 1726.532837 3
  268.04361 1504.478394 3
  288.139221 2935.877686 5
  290.117767 2090.621338 4
  302.424561 1463.435791 3
  305.163788 1505.164917 3
  316.135803 1505.755737 3
  322.145966 3264.827148 6
  333.158661 4716.516602 8
  334.143127 4176.909668 7
  336.159424 10646.868164 18
  337.128784 3611.368652 6
  338.105286 1694.811157 3
  348.158661 10362.879883 18
  353.126404 4417.681152 8
  354.168732 3074.409668 5
  365.185913 73148.796875 126
  366.169922 5831.799805 10
  368.149292 38764.71875 67
  380.185242 9626.629883 17
  382.183502 1492.116699 3
  386.168976 2047.477783 4
  396.194458 2397.157471 4
  396.8638 2305.816895 4
  397.211609 434137.375 748
  397.556946 1436.305054 2
  398.18924 3515.455566 6
  402.151428 2353.893555 4
  404.16983 13226.121094 23
  413.206757 7537.73877 13
  416.169861 1758.376099 3
  434.181061 15385.642578 26
  436.196594 89130.117188 153
  447.139984 2876.463379 5
  447.781647 3354.740234 6
  448.195984 580131.0625 999
  448.609589 2120.815918 4
  449.255615 1786.749756 3
  474.130402 1468.403931 3
  535.730164 1330.103271 2
  543.518555 1246.11792 2
  548.223328 2634.439697 5
  559.233276 3024.130371 5
  560.229553 8155.945312 14
  577.253113 147338.578125 254
  580.251282 3760.015137 6
  591.267639 13247.121094 23
  592.252197 10052.75293 17
  623.809998 1238.452271 2
//

Imprint Feedback
system version 2.2.7

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo