ACCESSION: MSBNK-RIKEN_NPDepo-CB000156
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$SMILES: CC1CCC2(NC1)OC1C[C@H]3C4CC=C5CC(O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
CH$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$LINK: INCHIKEY
KWVISVAMQJWJSZ-JBXIOQMQSA-N
CH$LINK: PUBCHEM
CID:126961506
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-0000900000-483be8dd9c9ce68cdeee
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
118.6000 227590.6875 22
118.7000 269854.3750 27
118.8000 290967.5625 29
118.9000 219435.8906 22
119.0000 214706.7969 21
142.0000 591430.4375 61
395.9000 269035.1875 27
396.0000 252651.0156 25
396.1000 266800.9688 27
396.2000 266689.2500 27
396.3000 232841.0781 23
413.4000 323475.2188 33
413.5000 2046789.6250 214
413.6000 5281988.5000 554
413.7000 7962733.5000 837
413.8000 9254699.0000 973
413.9000 9336954.0000 981
414.0000 9466277.0000 995
414.1000 9500870.0000 999
414.2000 9190428.0000 966
414.3000 8917631.0000 937
414.4000 8776950.0000 922
414.5000 8498272.0000 893
414.6000 6593800.5000 693
414.7000 5047918.5000 530
414.8000 5250561.5000 551
414.9000 5436037.5000 571
415.0000 6315902.5000 663
415.1000 5494163.5000 577
415.2000 5155085.5000 541
415.3000 5042668.0000 529
415.4000 4805434.0000 504
415.5000 4457047.0000 468
415.6000 2875790.0000 301
415.7000 1609221.3750 168
415.8000 1482728.2500 155
415.9000 1582224.6250 165
416.0000 1428548.7500 149
416.1000 1558132.7500 162
416.2000 1428586.0000 149
416.3000 1409670.0000 147
416.4000 1249701.0000 130
416.5000 1155268.5000 120
416.6000 692081.1875 71
416.7000 376314.1250 38
//