ACCESSION: MSBNK-RIKEN_NPDepo-NGA00205
RECORD_TITLE: Brevicarine; 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: Alkaloids derived from tryptophan, beta-Carboline alkaloids, Indole alkaloids

CH$NAME: Brevicarine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₁N₃
CH$EXACT_MASS: 267.377
CH$SMILES: CNCCCCc1cnc(C)c2[nH]c3ccccc3c12
CH$IUPAC: InChI=1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3
CH$LINK: CAS 25978-39-6
CH$LINK: CHEMSPIDER 4590257
CH$LINK: INCHIKEY OMGIBPZQATWNBX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40180638
CH$LINK: PUBCHEM CID:5490034

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$SPLASH: splash10-000i-0490000000-748857ce070a82a968b0
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  194.5 3.22 3
  194.6 5.79 5
  194.7 12.52 12
  194.8 24.24 24
  194.9 38.51 38
  195.0 50.73 50
  195.1 56.98 56
  195.2 55.8 55
  195.3 47.83 47
  195.4 35.13 35
  195.5 21.16 21
  195.6 10.48 10
  195.8 9.09 9
  195.9 15.06 15
  196.0 20.92 20
  196.1 24.32 24
  196.2 23.78 23
  196.3 18.89 18
  196.4 11.35 11
  196.5 4.36 4
  208.3 1.18 1
  208.4 2.47 2
  208.5 4.38 4
  208.6 7.15 7
  208.7 11.34 11
  208.8 16.78 16
  208.9 21.76 21
  209.0 24.73 24
  209.1 25.88 25
  209.2 25.6 25
  209.3 22.41 22
  209.4 15.14 15
  209.5 6.28 6
  209.6 0.28 0
  220.7 2.52 2
  220.8 4.44 4
  220.9 6.47 6
  221.0 7.55 7
  221.1 7.57 7
  221.2 7.13 7
  221.3 6.4 6
  221.4 5.03 5
  236.2 1.42 1
  236.3 2.77 2
  236.4 4.87 4
  236.5 7.64 7
  236.6 12.35 12
  236.7 22.16 22
  236.8 39.95 39
  236.9 64.13 64
  237.0 87.12 87
  237.1 100.0 99
  237.2 98.94 98
  237.3 85.51 85
  237.4 62.81 62
  237.5 35.43 35
  237.6 11.4 11
  237.7 0.06 0
  267.6 1.38 1
  267.7 2.6 2
  267.8 5.31 5
  267.9 9.51 9
  268.0 13.78 13
  268.1 16.31 16
  268.2 16.32 16
  268.3 14.13 14
  268.4 10.26 10
  268.5 5.62 5
  268.6 1.72 1
//