ACCESSION: MSBNK-Washington_State_Univ-BML00298
RECORD_TITLE: (S,R)-Noscapine; 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 0.725

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 5.352
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 323
MS$FOCUSED_ION: PRECURSOR_M/Z 414.1548
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05xr-0079000000-502b37e78ffe5ff4a4e5
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  265.0491 65 773
  265.0862 41 488
  276.0374 27 321
  276.0751 32 381
  277.0464 39 464
  277.0784 49 583
  279.0701 47 559
  280.0719 69 821
  281.0852 29 345
  289.0468 28 333
  292.0761 30 357
  293.0771 26 309
  294.0808 21 250
  295.0573 25 297
  295.0823 31 369
  306.0595 28 333
  307.065 64 761
  309.0688 47 559
  310.0824 34 404
  319.0517 39 464
  322.0856 38 452
  323.0918 84 999
  325.1019 59 702
  334.0938 26 309
  335.0526 36 428
  337.0711 56 666
  338.0677 23 274
  350.0731 27 321
  351.0669 28 333
  352.1174 26 309
  366.0951 23 274
//