MassBank Record: MSBNK-Washington_State_Univ-BML00757
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
//