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MassBank Record: BML01419

Reserpiline; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01419
RECORD_TITLE: Reserpiline; LC-ESI-QTOF; MS2; CE 40 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 0.762

CH$NAME: Reserpiline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H26N2O4
CH$EXACT_MASS: 382.189257
CH$SMILES: CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC
CH$IUPAC: InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3
CH$LINK: CAS 482-96-2
CH$LINK: CHEMSPIDER 86196
CH$LINK: PUBCHEM CID:95501
CH$LINK: INCHIKEY KXEMQEGRZWUKJS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80933488

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 5.606
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 127
MS$FOCUSED_ION: PRECURSOR_M/Z 381.1820
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0913000000-e9d71eb9e8f384e2a225
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  101.0245 72 50
  105.1644 25 17
  120.0424 27 19
  127.0385 1444 999
  127.0726 50 35
  128.0413 21 15
  129.4919 36 25
  133.6986 21 15
  144.0376 22 15
  156.9808 31 21
  158.0541 24 17
  161.746 23 16
  170.0596 440 304
  171.07 42 29
  172.0767 29 20
  173.0111 75 52
  182.0484 44 30
  183.064 86 59
  184.0638 174 120
  185.076 44 30
  189.7712 22 15
  196.0679 25 17
  196.0842 25 17
  198.0666 41 28
  198.0958 25 17
  209.0823 25 17
  210.0505 22 15
  217.0029 49 34
  224.0823 27 19
  234.0732 53 37
  250.0492 25 17
  265.0653 25 17
  266.0746 24 17
  278.1096 30 21
  278.1388 34 24
  280.5182 23 16
  289.0984 25 17
  292.1053 29 20
  294.1066 32 22
  305.1314 20 14
  306.1294 128 89
  306.1553 59 41
  307.1421 26 18
  319.1186 43 30
  322.1414 24 17
  336.1494 21 15
  338.1704 25 17
  354.889 23 16
  365.1456 35 24
  366.1585 696 482
//

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