ACCESSION: MSBNK-Washington_State_Univ-BML00289
RECORD_TITLE: (S,R)-Noscapine; 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 0.725

CH$NAME: (S,R)-Noscapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₃NO₇
CH$EXACT_MASS: 413.147452
CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
CH$LINK: CAS 128-62-1
CH$LINK: CHEMSPIDER 242139
CH$LINK: PUBCHEM CID:275196
CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N
CH$LINK: COMPTOX DTXSID4023385

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 5.352
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 220
MS$FOCUSED_ION: PRECURSOR_M/Z 414.1548
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0095000000-55022202cd57e9b5f03b
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  179.0694 107 67
  206.0793 33 21
  219.0879 37 23
  220.0965 1600 999
  220.1377 112 70
  220.1645 32 20
  220.2361 21 13
  248.0834 25 16
  295.091 22 14
  307.0926 22 14
  308.0981 24 15
  320.0698 27 17
  322.0846 23 14
  323.0901 101 63
  334.0741 25 16
  335.0854 25 16
  350.0801 100 62
  352.0908 24 15
  353.1013 399 249
  353.1555 22 14
  365.1007 136 85
  378.122 43 27
  381.114 75 47
  383.1075 23 14
  396.1441 54 34
  414.1529 199 124
//