ACCESSION: MSBNK-RIKEN_NPDepo-CB000046
RECORD_TITLE: Lasiocarpine; 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 ornithine, Pyrrolizidine alkaloids
CH$NAME: Lasiocarpine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C21H33NO7
CH$EXACT_MASS: 411.4997
CH$SMILES: C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)[C@H]12
CH$IUPAC: InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14?,16-,17+,21?/m0/s1
CH$LINK: CAS
303-34-4
CH$LINK: CHEMSPIDER
4882008
CH$LINK: INCHIKEY
QHOZSLCIKHUPSU-UHLCJWRDSA-N
CH$LINK: PUBCHEM
CID:5355259
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: splash10-03di-0222900000-d91dcf293e69366e0611
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
100.8000 237123.3125 21
100.9000 616714.3125 58
119.4000 767076.0000 73
119.5000 3728436.2500 359
119.6000 5427100.0000 524
119.7000 3141362.5000 303
119.8000 3776173.5000 364
119.9000 3709743.2500 358
120.0000 4305158.5000 415
120.1000 4535727.5000 437
120.2000 5105225.5000 493
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120.4000 2765942.0000 266
120.5000 1992684.6250 191
120.6000 592287.0000 56
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120.8000 527718.5000 50
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219.5000 1115611.6250 106
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414.4000 1449029.0000 139
414.5000 938290.3750 89
414.6000 505599.8750 47
414.7000 331332.1563 31
414.8000 317480.0938 29
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415.0000 271530.0625 25
415.1000 257231.1406 23
822.7000 381378.3125 35
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824.3000 234516.7344 21
//
