ACCESSION: MSBNK-RIKEN_NPDepo-CB000157
RECORD_TITLE: Spirosol-5-en-3-ol; 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: Steroidal alkaloids, Solanaceous alkaloids
CH$NAME: Spirosol-5-en-3-ol
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C27H43NO2
CH$EXACT_MASS: 413.6493
CH$SMILES: CC1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19?,20+,21?,22-,23-,24-,25-,26-,27+/m0/s1
CH$LINK: CAS
126-17-0
CH$LINK: CHEMSPIDER
5060 19952204
CH$LINK: INCHIKEY
KWVISVAMQJWJSZ-KYSYDILESA-N
CH$LINK: PUBCHEM
CID:126961509
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-0000900000-09ba5ffa9b0ce370fcde
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
252.9000 349851.0938 28
270.7000 261888.2813 21
270.8000 296521.1875 24
270.9000 323827.5000 26
271.0000 345981.2500 28
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//
