ACCESSION: MSBNK-RIKEN_NPDepo-NGA01349
RECORD_TITLE: Verticinone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0000900000-ea1e05ecbbd88fb0d275
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  411.4 0.97 0
  411.5 2.66 2
  411.6 5.92 5
  411.7 11.39 11
  411.8 20.14 20
  411.9 33.74 33
  412.0 52.53 52
  412.1 73.46 73
  412.2 90.79 90
  412.3 100.0 99
  412.4 99.44 99
  412.5 88.05 87
  412.6 65.33 65
  412.7 36.0 35
  412.8 10.65 10
  412.9 0.0 0
  429.4 0.56 0
  429.5 1.89 1
  429.6 3.84 3
  429.7 6.28 6
  429.8 9.81 9
  429.9 16.24 16
  430.0 27.07 27
  430.1 40.88 40
  430.2 53.26 53
  430.3 60.12 60
  430.4 60.02 59
  430.5 52.94 52
  430.6 39.31 39
  430.7 22.04 22
  430.8 7.01 7
  430.9 0.0 0
//