ACCESSION: MSBNK-RIKEN_NPDepo-NGA01826
RECORD_TITLE: Bicuculline; 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: 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$SPLASH: splash10-066r-0109000000-b3691be6d480fc001863
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  189.5 3.45 3
  189.6 4.52 4
  189.7 7.18 7
  189.8 11.69 11
  189.9 16.8 16
  190.0 20.72 20
  190.1 22.56 22
  190.2 22.31 22
  190.3 19.83 19
  190.4 14.89 14
  190.5 8.43 8
  190.6 2.83 2
  276.6 1.62 1
  276.7 2.94 2
  276.8 4.71 4
  276.9 6.31 6
  277.0 7.22 7
  277.1 7.41 7
  277.2 6.99 6
  277.3 5.89 5
  277.4 4.04 4
  277.5 1.93 1
  306.3 1.72 1
  306.4 3.96 3
  306.5 8.16 8
  306.6 15.43 15
  306.7 27.09 27
  306.8 43.27 43
  306.9 61.02 60
  307.0 75.23 75
  307.1 82.04 81
  307.2 79.85 79
  307.3 67.54 67
  307.4 46.0 45
  307.5 21.65 21
  307.6 3.86 3
  318.6 2.46 2
  318.7 3.51 3
  318.8 5.36 5
  318.9 7.99 7
  319.0 10.42 10
  319.1 11.55 11
  319.2 11.12 11
  319.3 9.42 9
  319.4 6.68 6
  319.5 3.45 3
  367.2 0.29 0
  367.3 1.4 1
  367.4 4.1 4
  367.5 8.72 8
  367.6 15.9 15
  367.7 27.13 27
  367.8 43.65 43
  367.9 64.04 63
  368.0 83.5 83
  368.1 96.58 96
  368.2 100.0 99
  368.3 91.96 91
  368.4 71.77 71
  368.5 43.25 43
  368.6 16.26 16
  368.7 1.08 1
//