ACCESSION: MSBNK-RIKEN_NPDepo-NGA01825
RECORD_TITLE: Bicuculline; 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: 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$SPLASH: splash10-0a4i-0379000000-562058688414056cb718
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  175.7 2.25 2
  175.8 3.88 3
  175.9 5.6 5
  176.0 6.7 6
  176.1 7.07 7
  176.2 6.96 6
  176.3 6.34 6
  176.4 4.99 4
  176.5 3.14 3
  189.5 5.01 5
  189.6 6.13 6
  189.7 9.77 9
  189.8 15.63 15
  189.9 21.61 21
  190.0 25.65 25
  190.1 27.33 27
  190.2 27.34 27
  190.3 25.64 25
  190.4 21.21 21
  190.5 14.03 14
  190.6 6.42 6
  190.7 1.5 1
  248.5 2.4 2
  248.6 4.02 4
  248.7 6.75 6
  248.8 10.79 10
  248.9 15.56 15
  249.0 19.68 19
  249.1 21.73 21
  249.2 20.92 20
  249.3 17.14 17
  249.4 11.13 11
  249.5 4.86 4
  249.6 0.62 0
  260.7 2.59 2
  260.8 4.04 4
  260.9 5.77 5
  261.0 7.3 7
  261.1 8.11 8
  261.2 7.9 7
  261.3 6.54 6
  261.4 4.25 4
  261.5 1.79 1
  276.3 1.57 1
  276.4 3.45 3
  276.5 6.53 6
  276.6 11.23 11
  276.7 18.35 18
  276.8 28.37 28
  276.9 39.73 39
  277.0 48.73 48
  277.1 51.96 51
  277.2 48.48 48
  277.3 39.25 39
  277.4 26.1 26
  277.5 12.36 12
  277.6 2.37 2
  278.6 2.22 2
  278.7 3.52 3
  278.8 5.62 5
  278.9 8.13 8
  279.0 10.12 10
  279.1 10.84 10
  279.2 10.11 10
  279.3 8.15 8
  279.4 5.37 5
  279.5 2.54 2
  288.6 2.26 2
  288.7 3.82 3
  288.8 5.54 5
  288.9 7.01 7
  289.0 7.93 7
  289.1 8.21 8
  289.2 7.87 7
  289.3 6.7 6
  289.4 4.64 4
  289.5 2.22 2
  306.3 1.3 1
  306.4 4.3 4
  306.5 9.98 9
  306.6 18.78 18
  306.7 31.96 31
  306.8 50.55 50
  306.9 72.44 72
  307.0 91.33 91
  307.1 100.0 99
  307.2 94.25 94
  307.3 74.52 74
  307.4 46.33 46
  307.5 19.28 19
  307.6 2.3 2
  318.6 2.1 2
  318.7 3.18 3
  318.8 5.21 5
  318.9 8.07 8
  319.0 10.69 10
  319.1 11.97 11
  319.2 11.53 11
  319.3 9.52 9
  319.4 6.31 6
  319.5 2.83 2
  367.7 2.35 2
  367.8 3.49 3
  367.9 4.71 4
  368.0 5.8 5
  368.1 6.52 6
  368.2 6.58 6
  368.3 5.74 5
  368.4 4.05 4
  368.5 2.01 2
//