ACCESSION: MSBNK-RIKEN_NPDepo-CB000020
RECORD_TITLE: Bucharaine; 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 anthranilic acid, Quinoline alkaloids
CH$NAME: Bucharaine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C19H25NO4
CH$EXACT_MASS: 331.4154
CH$SMILES: C/C(=C\COc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O
CH$IUPAC: InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+
CH$LINK: CAS
21059-47-2
CH$LINK: CHEMSPIDER
4495379
CH$LINK: INCHIKEY
PBWIOAMUZKICDN-JLHYYAGUSA-N
CH$LINK: COMPTOX
DTXSID50416758
CH$LINK: PUBCHEM
CID:5338262
AC$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$SPLASH: splash10-03di-0905001000-7fa702884a3ba8bd6b81
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
143.5000 428326.8750 31
143.6000 461773.7500 34
143.7000 559780.7500 41
143.8000 733496.6250 55
143.9000 777314.6875 58
144.0000 984737.0000 74
144.1000 757091.0625 56
144.2000 778351.8750 58
144.3000 530223.0625 39
144.4000 356766.2188 26
152.5000 769795.6875 57
152.6000 591931.1250 44
152.7000 917324.8750 69
152.8000 975143.6875 73
152.9000 1006775.5625 76
153.0000 996404.5000 75
153.1000 1245829.7500 94
153.2000 2184933.5000 166
153.3000 318652.4375 23
153.4000 520889.0313 38
153.5000 366100.1250 27
161.3000 3398353.7500 259
161.4000 9367188.0000 716
161.5000 11611497.0000 887
161.6000 12676868.0000 969
161.7000 13061376.0000 999
161.8000 12348106.0000 944
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313.8000 333949.8125 24
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333.7000 545261.1875 40
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334.0000 562114.2500 42
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665.0000 348987.8125 25
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665.4000 847060.5000 63
993.8000 300502.9375 22
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994.0000 335764.7188 24
994.1000 405769.7500 30
994.2000 433512.4063 32
994.3000 349765.6563 25
994.4000 370767.1250 27
//
