ACCESSION: MSBNK-Washington_State_Univ-BML00750
RECORD_TITLE: (+)-Bicuculline; 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 0.533

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 3.936
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 307
MS$FOCUSED_ION: PRECURSOR_M/Z 368.1129
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0239000000-350ab46ff47c4a5fcce2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  135.0463 25 5
  149.0585 125 27
  161.0704 34 7
  165.0725 24 5
  175.0347 36 8
  176.0684 188 41
  177.0102 25 5
  179.0368 37 8
  188.0711 55 12
  189.0757 193 42
  190.0849 846 184
  190.1274 37 8
  191.0535 29 6
  191.0895 39 8
  205.0664 52 11
  219.0448 36 8
  221.0533 25 5
  233.0565 100 22
  249.0526 397 86
  251.0726 73 16
  261.0542 260 57
  263.0678 80 17
  267.0683 39 8
  277.0474 1121 244
  277.1003 50 11
  279.0645 236 51
  281.0839 46 10
  289.0457 294 64
  289.0745 29 6
  291.0648 108 24
  292.0699 25 5
  293.0713 34 7
  295.0613 143 31
  303.0641 73 16
  306.9278 27 6
  307.0576 4586 999
  307.1123 207 45
  307.1679 62 14
  307.2208 78 17
  307.4439 26 6
  307.5187 24 5
  307.5659 34 7
  309.0693 42 9
  309.0878 23 5
  319.0564 585 127
  319.0997 24 5
  321.073 26 6
  325.0733 154 34
  335.0811 88 19
  337.064 50 11
  337.076 43 9
  350.1081 53 12
  368.1111 1292 281
//