ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000150
RECORD_TITLE: Reserpine; LC-ESI-ITFT; MS2; CE 55 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 55eV
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$CHROMATOGRAPHY: RETENTION_TIME 778.054 s
AC$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$SPLASH: splash10-0002-0107920000-20d36b2dee2d9984b454
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  171.771255 1381.695068 3
  174.091278 5352.410156 12
  179.799362 1148.210571 3
  192.1017 8087.13623 18
  195.065155 58465.863281 128
  200.105408 1345.197998 3
  204.101486 3555.479004 8
  215.118057 3280.512451 7
  224.128006 10470.027344 23
  236.128052 33035.050781 72
  248.103989 1661.163818 4
  254.139725 1490.057251 3
  262.124847 1402.360352 3
  268.837616 1449.656372 3
  281.734009 1309.054199 3
  288.138611 3718.798096 8
  303.150665 1301.620605 3
  316.134338 2987.357422 7
  322.144806 2955.726807 6
  333.159485 5069.995605 11
  334.146942 2236.658447 5
  336.158417 10228.18457 22
  337.13205 3846.14624 8
  347.176086 1309.764526 3
  348.160919 9281.619141 20
  353.128876 3152.854004 7
  354.168884 3375.501465 7
  365.185822 61321.902344 134
  366.169556 5387.360352 12
  368.149261 32109.558594 70
  380.184113 6257.469727 14
  386.162415 1769.482056 4
  396.195709 1831.809814 4
  396.857574 1708.776245 4
  397.211731 330504.71875 723
  397.548706 1561.726318 3
  398.197571 2486.998047 5
  402.159088 2135.078369 5
  404.169464 9160.087891 20
  413.206451 5787.727539 13
  416.170471 1922.326782 4
  418.181702 1642.664673 4
  430.188263 1178.373779 3
  434.180115 12602.536133 28
  436.196655 68055.109375 149
  447.136688 1893.292725 4
  447.793518 2375.452393 5
  448.078705 2395.065918 5
  448.196198 456707.40625 999
  448.601501 1471.276123 3
  545.236572 1786.876221 4
  559.245667 3443.943604 8
  560.226196 6636.140137 15
  577.253601 121802.226562 266
  580.252869 3469.654297 8
  580.806946 1365.540161 3
  591.268982 9868.993164 22
  592.253784 9822.068359 21
//