ACCESSION: MSBNK-RIKEN_NPDepo-NGA01827
RECORD_TITLE: Bicuculline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: Bicuculline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₁₇NO₆
CH$EXACT_MASS: 367.3616
CH$SMILES: CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
CH$IUPAC: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
CH$LINK: CAS 485-49-4
CH$LINK: CHEMSPIDER 9820
CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N
CH$LINK: COMPTOX DTXSID3042687
CH$LINK: PUBCHEM CID:10237

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$SPLASH: splash10-014i-0009000000-7ed2e17c3f3e93dc5d7f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  189.8 2.49 2
  189.9 3.8 3
  190.0 4.93 4
  190.1 5.5 5
  190.2 5.43 5
  190.3 4.74 4
  190.4 3.45 3
  306.5 1.78 1
  306.6 3.25 3
  306.7 5.44 5
  306.8 8.62 8
  306.9 12.5 12
  307.0 15.99 15
  307.1 17.8 17
  307.2 17.15 17
  307.3 13.91 13
  307.4 8.85 8
  307.5 3.71 3
  367.2 0.41 0
  367.3 1.84 1
  367.4 4.5 4
  367.5 8.39 8
  367.6 14.56 14
  367.7 25.15 25
  367.8 41.41 41
  367.9 61.5 61
  368.0 80.88 80
  368.1 94.86 94
  368.2 100.0 99
  368.3 93.25 93
  368.4 72.87 72
  368.5 43.12 43
  368.6 15.18 15
  368.7 0.03 0
//