ACCESSION: MSBNK-RIKEN_NPDepo-CB000063
RECORD_TITLE: Cuscutamine; 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: Alkaloids derived from tryptophan, beta-Carboline alkaloids, Indole alkaloids
CH$NAME: Cuscutamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C15H14N2O3
CH$EXACT_MASS: 270.2904
CH$SMILES: O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21
CH$IUPAC: InChI=1S/C15H14N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,11-12,16H,5-7H2,(H,19,20)/t11?,12-/m0/s1
CH$LINK: INCHIKEY
NVWTUEWEKRBVPS-KIYNQFGBSA-N
CH$LINK: PUBCHEM
CID:16407200
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: splash10-00di-0090010000-25206a0de13b204a922b
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
100.5000 314400.1563 55
187.6000 138143.2188 23
222.5000 212815.2344 36
222.6000 298999.0938 52
222.7000 305066.2188 53
222.8000 286398.2188 50
222.9000 306777.5000 53
223.0000 323889.8125 56
223.1000 313311.2813 54
223.2000 206748.1250 35
223.3000 246262.0469 42
223.4000 268819.1875 46
224.3000 184035.3594 31
224.4000 1398699.7500 248
224.5000 3092976.2500 550
224.6000 3424800.5000 609
224.7000 3682418.2500 655
224.8000 3891811.5000 693
224.9000 4133406.5000 736
225.0000 3948904.7500 703
225.1000 3628126.0000 645
225.2000 3760824.7500 669
225.3000 3161425.7500 562
225.4000 3270478.2500 582
225.5000 1876911.8750 333
225.6000 995937.8125 176
225.7000 934955.6875 165
225.8000 941489.5000 166
225.9000 1021606.3750 181
226.0000 1256667.3750 223
226.1000 785456.0625 139
226.2000 789345.1875 139
226.3000 819058.5625 145
226.4000 1333050.8750 236
226.5000 320156.2188 56
226.7000 132853.9531 22
240.6000 144054.7344 24
240.7000 179835.0781 31
241.6000 124920.0391 21
252.7000 206125.8594 35
252.8000 212659.6563 36
253.1000 186991.1563 32
268.5000 235683.5156 41
268.6000 163656.1406 28
268.7000 143899.1719 24
268.8000 160233.6719 27
268.9000 183257.5156 31
269.0000 239572.6563 41
269.1000 220126.8594 38
269.3000 129898.1719 22
269.4000 182946.4063 31
270.2000 189791.3281 32
270.3000 274264.0625 47
270.4000 2451575.2500 436
270.5000 4110538.0000 732
270.6000 4810899.0000 856
270.7000 5518104.5000 983
270.8000 5246641.0000 934
270.9000 5339359.0000 951
271.0000 5607711.5000 999
271.1000 5449811.5000 970
271.2000 5345426.5000 952
271.3000 4633553.0000 825
271.4000 3662817.0000 652
271.5000 1946761.3750 346
271.6000 1788861.3750 318
271.7000 1615248.7500 287
271.8000 1371631.3750 243
271.9000 1425924.2500 253
272.0000 1348451.8750 239
272.1000 1658340.6250 294
272.2000 4144140.5000 738
272.3000 630356.1875 111
272.4000 288109.4688 50
272.5000 242839.5781 42
272.6000 207525.9844 36
272.7000 187768.9688 32
272.9000 151366.3594 25
273.0000 164900.6719 28
273.2000 172367.8594 29
303.1000 192902.6719 33
311.5000 195080.6406 33
311.6000 260107.4844 45
311.7000 240661.6563 41
311.8000 248439.9531 43
311.9000 352514.0625 61
312.0000 262596.5313 45
312.1000 268974.8438 46
312.2000 1508841.1250 268
312.3000 1132992.0000 201
540.3000 202858.9375 35
540.4000 412562.8438 72
540.5000 937444.8750 166
540.6000 1560333.8750 277
540.7000 1315160.7500 233
540.8000 1287625.2500 228
540.9000 1161460.6250 206
541.0000 1249978.1250 221
541.1000 1292914.6250 229
541.2000 1138748.0000 202
541.3000 1140459.2500 202
541.4000 468566.8438 82
541.5000 482101.0625 84
541.6000 573574.3125 101
541.7000 468255.7188 82
541.8000 489723.9063 86
541.9000 433564.3438 76
542.0000 517570.3125 91
542.1000 531260.1875 93
542.2000 440253.7188 77
542.3000 335868.4688 58
542.4000 153855.4375 26
542.5000 139387.7500 23
542.6000 132853.9531 22
542.8000 202858.9375 35
542.9000 1175617.2500 208
543.0000 685426.7500 121
//
