ACCESSION: MSBNK-RIKEN_NPDepo-NGA00200
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$SMILES: CC1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
CH$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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$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$SPLASH: splash10-03di-0011900000-ffa3c8550b198ad6d39b
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  252.8 2.88 2
  252.9 4.56 4
  253.0 6.39 6
  253.1 8.03 8
  253.2 9.26 9
  253.3 9.72 9
  253.4 8.79 8
  253.5 6.21 6
  253.6 2.88 2
  270.8 2.21 2
  270.9 4.03 4
  271.0 5.98 5
  271.1 7.41 7
  271.2 7.97 7
  271.3 7.6 7
  271.4 6.28 6
  271.5 4.14 4
  271.6 1.82 1
  395.8 2.08 2
  395.9 3.74 3
  396.0 6.61 6
  396.1 10.42 10
  396.2 14.1 14
  396.3 16.46 16
  396.4 16.91 16
  396.5 15.22 15
  396.6 11.32 11
  396.7 6.14 6
  396.8 1.7 1
  413.4 1.09 1
  413.5 2.56 2
  413.6 5.22 5
  413.7 8.61 8
  413.8 12.99 12
  413.9 21.27 21
  414.0 37.08 37
  414.1 59.67 59
  414.2 82.4 82
  414.3 97.34 97
  414.4 100.0 99
  414.5 89.2 89
  414.6 66.4 66
  414.7 37.65 37
  414.8 12.89 12
  414.9 0.21 0
//