ACCESSION: MSBNK-RIKEN_NPDepo-CB000169
RECORD_TITLE: 3,6-Cevanediol; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0000900000-46709b94219391479731
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  100.6000 471682.4375 41
  100.7000 431571.3438 38
  100.8000 648397.8750 57
  100.9000 863142.7500 77
  101.0000 596556.0625 53
  101.1000 1069563.0000 95
  101.2000 1267185.2500 113
  414.5000 290426.0938 25
  415.4000 382851.6250 33
  415.5000 2736911.7500 246
  415.6000 7288371.5000 658
  415.7000 9742994.0000 881
  415.8000 10624490.0000 961
  415.9000 10910183.0000 986
  416.0000 10907442.0000 986
  416.1000 11043290.0000 999
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  416.3000 10958054.0000 991
  416.4000 10399433.0000 940
  416.5000 10109289.0000 914
  416.6000 7013271.0000 634
  416.7000 5934626.0000 536
  416.8000 6598822.5000 596
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  419.3000 264505.3750 22
  457.1000 296007.6250 25
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  457.4000 615665.6250 54
  866.9000 307832.8125 26
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  868.4000 248517.7500 21
  869.3000 294021.0313 25
//