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
//