ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000149
RECORD_TITLE: Reserpine; LC-ESI-ITFT; MS2; CE 45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$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 777.315 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$SPLASH: splash10-0002-0107920000-9a797cdf56ac618b8436
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
174.091568 6638.453125 12
192.101974 7991.895996 15
195.065262 60575.835938 113
204.100922 3372.276611 6
215.117905 3335.281738 6
220.015884 1218.106079 2
222.114914 1845.7052 3
224.127716 9164.510742 17
228.133438 1399.485352 3
236.127853 30387.216797 57
242.138733 2104.072266 4
250.853638 1162.484619 2
254.137421 2662.390869 5
276.138184 1941.137939 4
288.137238 3569.365234 7
290.119537 2719.727539 5
304.134766 1446.893921 3
316.130981 2286.148193 4
322.143707 4136.372559 8
333.158478 4769.096191 9
334.145111 3112.504883 6
336.159637 10326.573242 19
337.132385 3746.725342 7
338.104004 1611.782837 3
348.159027 11796.416016 22
353.126343 3716.814209 7
354.169556 3788.831299 7
365.185791 70958.25 132
366.167633 5103.907715 10
368.149567 36566.636719 68
379.203125 2262.614502 4
380.184631 9246.691406 17
386.16275 1347.543457 3
396.203278 1517.506592 3
396.323242 1578.459351 3
396.865112 1812.457764 3
397.211731 383196.125 714
397.327789 1588.385742 3
398.196747 2536.01001 5
402.155029 2461.751709 5
404.169769 12449.000977 23
413.207611 7448.645508 14
416.174225 2186.222168 4
429.442017 1242.553955 2
434.181305 15282.320312 28
436.196655 80887.054688 151
447.780731 2964.689697 6
448.078674 2348.984619 4
448.196136 536249.125 999
448.604919 1745.629517 3
449.260773 1501.992676 3
463.215973 1365.373169 3
503.625671 1518.135376 3
548.231567 2412.624512 4
559.24353 2992.333008 6
560.227051 9118.155273 17
564.858521 1215.578369 2
577.253418 136361.359375 254
580.252869 4116.746582 8
582.06311 1236.725586 2
591.269104 11423.977539 21
592.253296 9465.288086 18
//
