ACCESSION: MSBNK-RIKEN_NPDepo-NGA00206
RECORD_TITLE: Brevicarine; 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: 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$SPLASH: splash10-014i-0090000000-9a784ed27a7cf45e6a6e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  194.5 1.33 1
  194.6 2.9 2
  194.7 4.71 4
  194.8 6.27 6
  194.9 7.65 7
  195.0 9.01 9
  195.1 9.66 9
  195.2 8.59 8
  195.3 5.89 5
  195.4 2.93 2
  236.3 1.3 1
  236.4 2.85 2
  236.5 5.39 5
  236.6 9.27 9
  236.7 15.43 15
  236.8 25.13 25
  236.9 38.54 38
  237.0 52.74 52
  237.1 62.34 62
  237.2 63.33 63
  237.3 55.8 55
  237.4 42.36 42
  237.5 26.1 26
  237.6 10.91 10
  237.7 1.0 0
  267.2 0.7 0
  267.3 1.95 1
  267.4 4.14 4
  267.5 7.85 7
  267.6 14.02 14
  267.7 24.3 24
  267.8 39.45 39
  267.9 57.88 57
  268.0 76.41 76
  268.1 91.54 91
  268.2 100.0 99
  268.3 98.74 98
  268.4 85.34 85
  268.5 60.41 60
  268.6 30.79 30
  268.7 7.41 7
  268.8 0.0 0
//