ACCESSION: MSBNK-RIKEN_NPDepo-NGA00596
RECORD_TITLE: Spirosol-5-en-3-ol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0011900000-06a45162a537acf8b4c5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  252.7 1.34 1
  252.8 3.23 3
  252.9 5.79 5
  253.0 8.44 8
  253.1 10.61 10
  253.2 11.91 11
  253.3 11.91 11
  253.4 10.13 10
  253.5 6.66 6
  253.6 2.78 2
  270.8 1.85 1
  270.9 3.17 3
  271.0 4.91 4
  271.1 6.46 6
  271.2 7.16 7
  271.3 6.75 6
  271.4 5.34 5
  271.5 3.33 3
  395.7 1.44 1
  395.8 2.59 2
  395.9 5.09 5
  396.0 9.03 9
  396.1 13.52 13
  396.2 17.32 17
  396.3 19.56 19
  396.4 19.76 19
  396.5 17.47 17
  396.6 12.8 12
  396.7 7.04 7
  396.8 2.25 2
  413.4 1.37 1
  413.5 3.28 3
  413.6 6.13 6
  413.7 10.14 10
  413.8 17.29 17
  413.9 30.56 30
  414.0 50.31 50
  414.1 72.22 72
  414.2 90.03 89
  414.3 99.74 99
  414.4 100.0 99
  414.5 89.36 89
  414.6 67.04 66
  414.7 37.72 37
  414.8 11.9 11
  414.9 0.1 0
//