ACCESSION: MSBNK-RIKEN_NPDepo-NGA01350
RECORD_TITLE: Verticinone; 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$NAME: Verticinone
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₅NO₄
CH$EXACT_MASS: 447.664
CH$SMILES: CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1[C@]2(C)O.O
CH$IUPAC: InChI=1S/C27H43NO3.H2O/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;/h15-23,25,29,31H,4-14H2,1-3H3;1H2/t15?,16?,17?,18?,19?,20?,21?,22?,23?,25?,26?,27-;/m0./s1
CH$LINK: CAS 18059-10-4
CH$LINK: CHEMSPIDER 146697
CH$LINK: INCHIKEY RBVQXLKYWVYWQU-RQQIEUDCSA-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$SPLASH: splash10-001i-0000900000-8cb228ca1120fcd35096
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  411.8 1.78 1
  411.9 3.13 3
  412.0 5.34 5
  412.1 8.04 8
  412.2 10.46 10
  412.3 11.83 11
  412.4 11.65 11
  412.5 9.78 9
  412.6 6.56 6
  412.7 3.06 3
  429.4 0.78 0
  429.5 2.14 2
  429.6 4.7 4
  429.7 9.17 9
  429.8 17.35 17
  429.9 31.22 31
  430.0 50.49 50
  430.1 71.59 71
  430.2 89.54 89
  430.3 100.0 99
  430.4 99.6 99
  430.5 86.14 86
  430.6 61.13 61
  430.7 31.99 31
  430.8 8.97 8
  430.9 0.0 0
//