ACCESSION: MSBNK-Fiocruz-FIO00238
RECORD_TITLE: Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB082a_Senecionine_pos_40eV_CB000034.txt

CH$NAME: Senecionine
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₁₈H₂₅NO₅
CH$EXACT_MASS: 335.17327
CH$SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)[C@H](C)3)=2)N(CC2)C1
CH$IUPAC: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
CH$LINK: CAS 130-01-8
CH$LINK: CHEBI 9107
CH$LINK: KEGG C06176
CH$LINK: KNAPSACK C00002116
CH$LINK: NIKKAJI J2.941F
CH$LINK: PUBCHEM 8427
CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 336.180800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-1905000000-134cf449e752d3f29267
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  91.054400 712.000000 26
  93.069700 1169.000000 42
  94.065200 5227.000000 188
  95.069600 370.000000 13
  96.080600 1622.000000 58
  103.054300 797.000000 29
  105.069700 438.000000 16
  106.065600 293.000000 11
  107.085700 1684.000000 60
  108.081000 2305.000000 83
  109.065100 792.000000 28
  110.096700 1369.000000 49
  118.065200 1360.000000 49
  120.081100 21500.000000 771
  121.085700 1943.000000 70
  122.096500 3100.000000 111
  123.100600 320.000000 11
  125.096300 3445.000000 124
  135.080800 1398.000000 50
  136.076400 549.000000 20
  137.096400 350.000000 13
  138.091600 27194.000000 976
  139.095100 1870.000000 67
  140.107000 960.000000 34
  153.091200 5629.000000 202
  154.093400 479.000000 17
  156.102300 1067.000000 38
  220.133100 1598.000000 57
  238.143800 390.000000 14
  248.164400 399.000000 14
  290.175200 713.000000 26
  292.190100 430.000000 15
  308.185700 13240.000000 475
  309.188900 2258.000000 81
  310.191200 301.000000 11
  336.180800 27846.000000 999
  337.183800 4954.000000 178
  338.186600 734.000000 26
//