ACCESSION: MSBNK-RIKEN_NPDepo-NGA01697
RECORD_TITLE: 3,6-Cevanediol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0000900000-9a6b2f3b82e7ca76df35
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  415.5 1.19 1
  415.6 3.26 3
  415.7 6.94 6
  415.8 13.16 13
  415.9 23.92 23
  416.0 40.71 40
  416.1 61.75 61
  416.2 81.87 81
  416.3 95.67 95
  416.4 100.0 99
  416.5 93.13 93
  416.6 74.27 74
  416.7 46.72 46
  416.8 19.51 19
  416.9 2.02 2
//