ACCESSION: MSBNK-RIKEN_NPDepo-NGA02995
RECORD_TITLE: isoverticine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$NAME: isoverticine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₅NO₃
CH$EXACT_MASS: 431.6646
CH$SMILES: CC1CC[C@@H]2N(C1)CC1[C@H](CC[C@H]3C4CC(O)[C@H]5CC(O)CCC5(C)[C@H]4C[C@@H]13)[C@]2(C)O
CH$IUPAC: InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15?,16?,17-,18-,19?,20?,21+,22+,23-,24?,25+,26?,27+/m1/s1
CH$LINK: CAS 23496-43-7
CH$LINK: INCHIKEY IUKLSMSEHKDIIP-HJNHJIHISA-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$SPLASH: splash10-001i-0000900000-03dd13bf0a79f52cc822
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  413.8 1.69 1
  413.9 2.71 2
  414.0 4.11 4
  414.1 5.74 5
  414.2 7.25 7
  414.3 8.19 8
  414.4 8.29 8
  414.5 7.4 7
  414.6 5.59 5
  414.7 3.25 3
  431.4 0.29 0
  431.5 1.62 1
  431.6 4.85 4
  431.7 10.52 10
  431.8 19.21 19
  431.9 32.02 31
  432.0 49.57 49
  432.1 69.95 69
  432.2 88.26 88
  432.3 99.24 99
  432.4 100.0 99
  432.5 89.8 89
  432.6 69.25 69
  432.7 42.21 42
  432.8 16.93 16
  432.9 1.37 1
//