ACCESSION: MSBNK-RIKEN_NPDepo-CB000042
RECORD_TITLE: Heliotrine; 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$NAME: Heliotrine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C16H27NO5
CH$EXACT_MASS: 313.3973
CH$SMILES: COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)[C@@H]12)C(C)C
CH$IUPAC: InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13?,14-,16?/m1/s1
CH$LINK: CAS
303-33-3
CH$LINK: CHEMSPIDER
8977 792587 184640
CH$LINK: INCHIKEY
LMFKRLGHEKVMNT-XUKJDLPSSA-N
CH$LINK: PUBCHEM
CID:44654813
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-0409000000-5fdcf7f93885c3f1b5c2
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
119.4000 615366.5625 61
119.7000 308022.0000 30
119.8000 495454.8125 48
119.9000 417545.9375 41
120.0000 510359.0313 50
120.1000 581719.0000 57
120.2000 427256.2500 42
120.3000 533618.7500 52
120.4000 390673.0938 38
120.5000 269180.5000 26
137.4000 1031557.5625 102
137.5000 3173259.2500 318
137.6000 4294467.5000 431
137.7000 4933545.5000 496
137.8000 4734370.0000 476
137.9000 4852476.0000 487
138.0000 4651720.0000 467
138.1000 4334664.0000 435
138.2000 4475126.5000 449
138.3000 4244787.5000 426
138.4000 4253820.5000 427
138.5000 7179578.0000 722
138.6000 1196633.8750 119
138.9000 250888.8906 24
139.1000 302150.5938 29
139.2000 377123.7500 36
139.3000 357702.9688 35
139.4000 308247.7813 30
139.5000 365380.9063 35
155.5000 399706.0000 39
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313.4000 3863147.5000 388
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316.5000 314345.0313 30
354.8000 295150.1250 28
354.9000 322248.8438 31
626.9000 251792.2031 24
627.0000 258566.8281 25
627.1000 300795.6563 29
627.2000 370574.8125 36
627.3000 294021.0000 28
627.4000 280020.0313 27
//
