ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000147
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 766.765 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$SPLASH: splash10-0002-0009810000-30ee17a44c90d99c4cf7
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
174.090744 3897.881348 8
178.930206 1385.216919 3
185.801941 1191.609009 2
188.439621 1263.562988 2
192.101273 4101.75 8
195.065109 43088.394531 85
200.266739 1415.38562 3
222.111862 1158.057129 2
224.128189 6063.104492 12
227.116257 1966.787842 4
236.127899 15169.764648 30
242.135529 2394.699951 5
254.13855 1838.910767 4
265.132202 3159.94043 6
266.134857 2211.914307 4
267.900543 1465.897339 3
288.137604 2336.624756 5
290.12674 1680.530396 3
322.140137 1680.428223 3
333.161316 2157.658447 4
334.146271 1586.790527 3
336.158569 5298.682129 10
337.129364 3688.576904 7
338.103607 1437.986206 3
348.161743 5621.213379 11
353.124725 3406.951904 7
354.16687 1603.130005 3
357.988556 1227.601318 2
363.169159 9493.640625 19
364.173553 14987.069336 30
365.184937 40943.691406 81
366.166077 4270.337402 8
368.148804 37736.960938 75
370.013367 1298.627808 3
380.187164 4887.762695 10
386.169952 1824.418579 4
386.985718 1373.461914 3
395.196136 60730.140625 120
396.199249 108769.539062 215
397.20752 337159.03125 666
398.190521 2938.171143 6
404.170776 8222.37793 16
413.206268 4211.792969 8
416.167297 2244.751709 4
416.69632 1328.865845 3
434.180695 11098.351562 22
436.196167 83961.84375 166
447.781586 2451.950195 5
448.195679 505552.3125 999
500.393097 1361.124146 3
548.216187 1542.454346 3
559.23822 2203.755371 4
560.229309 4295.008789 8
574.536987 1379.151611 3
575.239502 2265.905762 4
577.251953 86084.828125 170
580.254395 2846.010986 6
590.268005 1248.371216 2
591.265564 6602.597656 13
592.250916 8056.726074 16
593.24353 3369.255371 7
//
