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MassBank Record: BML00175

Reserpine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00175
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.021

CH$NAME: Reserpine
CH$NAME: 3,8-dimethoxy-4-(methoxycarbonyl)-1,2,3,4,5,11,14,14a,4a,5a-decahydrobenzo[3,4 -g]indolo[2,3-a]quinolizin-2-yl 3,4,5-trimethoxybenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.273381
CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
CH$LINK: CAS 50-55-5
CH$LINK: CHEMSPIDER 4876
CH$LINK: PUBCHEM CID:5052
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30925499

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.531
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 609
MS$FOCUSED_ION: PRECURSOR_M/Z 609.2807
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0202009000-d1b69b267f04f72f9e4e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  174.0898 771 91
  188.1035 67 8
  192.0982 91 11
  195.0654 1730 203
  195.1022 49 6
  215.1082 50 6
  224.1244 69 8
  236.1248 158 19
  322.1478 43 5
  336.1547 94 11
  348.1591 69 8
  354.1669 43 5
  365.1883 149 18
  366.1751 43 5
  368.1766 54 6
  397.2122 1601 188
  397.2718 110 13
  398.2098 68 8
  413.2029 54 6
  436.2064 114 13
  448.1936 439 52
  577.252 214 25
  591.2754 62 7
  609.2787 8497 999
//

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