ACCESSION: MSBNK-RIKEN_NPDepo-CB000102
RECORD_TITLE: Bicuculline; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids
CH$NAME: Bicuculline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C20H17NO6
CH$EXACT_MASS: 367.3616
CH$SMILES: CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
CH$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$LINK: INCHIKEY
IYGYMKDQCDOMRE-ZWKOTPCHSA-N
CH$LINK: COMPTOX
DTXSID3042687
CH$LINK: PUBCHEM
CID:10237
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0019000000-391e2eb7a7dff2446978
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
149.1000 166331.8594 21
189.4000 407709.1563 53
189.5000 827412.4375 110
189.6000 1005785.1875 134
189.7000 1151815.5000 154
189.8000 1112332.6250 148
189.9000 968589.0625 129
190.0000 1053388.3750 140
190.1000 937413.6250 125
190.2000 1094178.0000 146
190.3000 896577.3125 119
190.4000 807764.3750 107
190.5000 373919.9688 49
190.6000 249031.1094 32
190.7000 237690.2969 31
190.8000 164838.4375 21
190.9000 225602.7344 29
191.0000 220049.0469 28
191.1000 220282.3906 28
191.2000 204694.6094 26
191.3000 226629.5000 29
191.4000 167078.5938 21
248.5000 291220.7813 38
248.6000 323609.7500 42
248.7000 407335.7188 53
248.8000 360525.7188 47
248.9000 316049.2188 41
249.0000 284733.6250 37
249.1000 346244.7188 45
249.2000 323609.7500 42
249.3000 255658.2813 33
249.4000 173285.6875 22
261.0000 198814.1719 25
276.3000 238670.3750 31
276.4000 517710.2813 68
276.5000 830119.3125 110
276.6000 917672.0625 122
276.7000 945394.1875 126
276.8000 950201.2500 127
276.9000 908478.2500 121
277.0000 901897.6875 120
277.1000 855227.7500 114
277.2000 747326.7500 99
277.3000 654826.6250 87
277.4000 301534.8438 39
277.5000 262285.3750 34
277.6000 183646.4375 23
277.9000 197507.4219 25
278.0000 181032.9375 23
278.1000 211648.4219 27
278.2000 204367.9219 26
278.5000 168525.3594 21
278.6000 207868.1875 27
278.7000 255938.2969 33
278.8000 238157.0000 31
278.9000 290707.4063 38
279.0000 384607.4375 50
279.1000 260978.6094 34
279.2000 256498.3281 33
279.3000 200120.9531 25
288.6000 164418.3750 21
288.7000 200774.3281 26
288.8000 210248.3281 27
288.9000 236756.9063 30
289.0000 206514.7344 26
289.1000 226582.8438 29
289.2000 189246.8281 24
289.3000 192700.4375 24
306.3000 374153.3750 49
306.4000 1576652.5000 211
306.5000 2738922.2500 367
306.6000 3373446.7500 453
306.7000 3558307.2500 478
306.8000 4215934.0000 566
306.9000 3411623.7500 458
307.0000 3428845.0000 460
307.1000 3242211.2500 435
307.2000 2793946.0000 375
307.3000 2662430.0000 357
307.4000 1514628.1250 203
307.5000 1170530.1250 156
307.6000 1205392.6250 161
307.7000 743079.6875 99
307.8000 842206.7500 112
307.9000 745833.2500 99
308.0000 839313.1875 112
308.1000 884349.7500 118
308.2000 767814.7500 102
308.3000 707703.8125 94
308.4000 327483.3750 43
308.5000 251037.9219 32
308.6000 201894.3906 26
308.7000 192700.4375 24
308.8000 195173.9375 25
309.0000 183646.4375 23
309.1000 211088.3906 27
318.4000 290287.4063 38
318.5000 422876.8125 55
318.6000 471600.3750 62
318.7000 527604.3125 70
318.8000 564520.3125 75
318.9000 583608.3125 77
319.0000 590888.8125 78
319.1000 536798.3125 71
319.2000 445091.7813 58
319.3000 416296.4063 55
319.4000 227982.9844 29
319.5000 185559.9063 23
319.6000 178279.4063 23
324.5000 199840.9219 25
324.6000 206001.3906 26
324.7000 264898.8750 34
324.8000 196667.3906 25
324.9000 242917.3438 31
325.0000 238390.3594 31
325.1000 215055.3281 27
325.2000 189526.8594 24
337.1000 180752.9063 23
367.3000 1274277.5000 170
367.4000 3660934.2500 492
367.5000 5866513.0000 789
367.6000 6442326.0000 866
367.7000 6570435.0000 884
367.8000 6637640.0000 893
367.9000 7423050.5000 999
368.0000 6140511.5000 826
368.1000 5960925.5000 802
368.2000 5747036.5000 773
368.3000 5040126.0000 677
368.4000 3695190.2500 496
368.5000 2444247.7500 328
368.6000 2265968.2500 304
368.7000 2354081.2500 316
368.8000 2338026.7500 313
368.9000 2424599.7500 325
369.0000 2471316.5000 331
369.1000 2841363.0000 381
369.2000 1950945.7500 261
369.3000 1805195.3750 242
369.4000 1316607.2500 176
369.5000 639939.0625 85
369.6000 548419.1250 72
369.7000 556539.7500 73
369.8000 446725.2188 59
369.9000 455732.5313 60
370.0000 514350.0625 68
370.1000 464133.1875 61
370.2000 488168.1250 64
370.3000 401688.6250 53
370.4000 229849.7188 29
//
