ACCESSION: MSBNK-RIKEN_NPDepo-NGA01698
RECORD_TITLE: 3,6-Cevanediol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Veratrum Alkaloids

CH$NAME: 3,6-Cevanediol
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₅NO₂
CH$EXACT_MASS: 415.6652
CH$SMILES: C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4C5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4C3CN2C1
CH$IUPAC: InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21?,22?,23+,24-,25+,26+,27-/m1/s1
CH$LINK: INCHIKEY NEMWYOKGHGSVSC-VCZJEBPASA-N

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$SPLASH: splash10-014i-0000900000-00b742dd201c91c96092
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  415.4 0.67 0
  415.5 2.0 1
  415.6 4.42 4
  415.7 7.93 7
  415.8 13.54 13
  415.9 23.87 23
  416.0 41.14 41
  416.1 63.67 63
  416.2 85.16 85
  416.3 98.54 98
  416.4 100.0 99
  416.5 89.25 89
  416.6 68.0 67
  416.7 40.91 40
  416.8 16.18 16
  416.9 1.49 1
//