ACCESSION: MSBNK-Washington_State_Univ-BML00757
RECORD_TITLE: (+)-Bicuculline; 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 0.533

CH$NAME: (+)-Bicuculline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₇NO₆
CH$EXACT_MASS: 367.105587
CH$SMILES: CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
CH$IUPAC: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
CH$LINK: CAS 485-49-4
CH$LINK: CHEMSPIDER 9820
CH$LINK: PUBCHEM CID:10237
CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N

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 3.936
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 249
MS$FOCUSED_ION: PRECURSOR_M/Z 368.1129
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002b-0390000000-107b49626d15e2c2b896
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  131.0467 30 14
  131.0701 21 10
  135.0426 34 16
  139.0498 25 12
  149.0578 25 12
  159.0428 25 12
  159.0687 39 18
  160.0735 21 10
  161.0445 21 10
  163.0519 144 67
  165.0697 359 168
  167.0873 34 16
  175.0556 59 28
  176.0688 186 87
  176.1074 24 11
  177.0111 56 26
  177.064 54 25
  188.0699 64 30
  188.0805 26 12
  189.0732 103 48
  190.0851 295 138
  191.0488 313 146
  191.0816 27 13
  192.0555 21 10
  193.0617 261 122
  195.0778 25 12
  203.0466 54 25
  205.0663 164 77
  209.0576 55 26
  217.0584 25 12
  219.0402 240 112
  220.0508 30 14
  221.058 471 220
  221.0902 27 13
  221.1079 28 13
  222.0652 22 10
  223.0728 136 64
  231.0469 34 16
  233.0561 226 106
  237.0524 52 24
  245.0689 22 10
  247.035 101 47
  249.0532 2139 999
  249.0869 54 25
  249.109 31 14
  249.1241 26 12
  249.1965 32 15
  251.0682 123 57
  261.052 216 101
  262.0622 21 10
  267.0635 68 32
  277.0477 1021 477
  277.1047 33 15
  278.0532 23 11
  279.0648 397 185
  280.0719 28 13
  289.0426 80 37
  291.0609 32 15
  303.064 31 14
  307.0591 199 93
  320.05 22 10
  320.0671 24 11
//