ACCESSION: MSBNK-Washington_State_Univ-BML01413
RECORD_TITLE: Reserpiline; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 5.606
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 366
MS$FOCUSED_ION: PRECURSOR_M/Z 381.1820
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-0009000000-bbdf9e5694265a68efdb
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  101.0278 40 16
  112.0146 23 9
  115.9486 33 13
  127.0387 105 41
  183.0558 20 8
  210.8703 30 12
  213.0966 27 11
  217.001 421 165
  241.1306 33 13
  306.1494 57 22
  321.1564 77 30
  321.1755 21 8
  332.0875 26 10
  332.1162 25 10
  334.1283 23 9
  349.1541 86 34
  366.158 2545 999
  366.2101 92 36
  366.2433 48 19
  366.2751 35 14
  366.3145 49 19
  366.3942 35 14
  366.5301 20 8
  366.6269 25 10
  366.6857 29 11
  366.8226 28 11
  381.1804 2380 934
//