ACCESSION: MSBNK-RIKEN_NPDepo-NGA00595
RECORD_TITLE: Spirosol-5-en-3-ol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000900000-5e97d1f571357dd4846b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  413.4 1.29 1
  413.5 3.22 3
  413.6 6.11 6
  413.7 9.98 9
  413.8 16.52 16
  413.9 28.87 28
  414.0 48.19 48
  414.1 70.77 70
  414.2 89.81 89
  414.3 100.0 99
  414.4 99.35 99
  414.5 87.4 87
  414.6 65.0 64
  414.7 37.14 37
  414.8 12.92 12
  414.9 0.36 0
//