ACCESSION: MSBNK-Fiocruz-FIO00243
RECORD_TITLE: Seneciphylline; 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] CB082b_Seneciphylline_pos_40eV_CB000034.txt

CH$NAME: Seneciphylline
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₁₈H₂₃NO₅
CH$EXACT_MASS: 333.15762
CH$SMILES: CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1
CH$IUPAC: InChI=1S/C18H23NO5/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
CH$LINK: CAS 480-81-9
CH$LINK: KEGG C10391
CH$LINK: KNAPSACK C00002117
CH$LINK: NIKKAJI J15.536E
CH$LINK: PUBCHEM 12577
CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-N
CH$LINK: COMPTOX DTXSID8026016

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$FOCUSED_ION: BASE_PEAK 138.091600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05a9-1904000000-d61856a9684d1277665e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  82.064800 304.000000 12
  91.054100 918.000000 35
  93.069700 1314.000000 50
  94.065100 5387.000000 206
  95.085500 530.000000 20
  96.080700 1667.000000 64
  103.054300 941.000000 36
  105.069900 1481.000000 57
  106.065400 493.000000 19
  107.073600 990.000000 38
  108.080900 3026.000000 116
  109.064900 2894.000000 111
  110.096600 1488.000000 57
  112.075700 318.000000 12
  118.065300 1702.000000 65
  119.072700 427.000000 16
  120.081000 19661.000000 752
  121.085700 1687.000000 65
  122.096600 3728.000000 143
  123.080700 3775.000000 144
  124.083600 273.000000 10
  131.085600 266.000000 10
  133.065000 1190.000000 45
  134.096600 427.000000 16
  135.080500 389.000000 15
  136.076000 742.000000 28
  138.091600 26128.000000 999
  139.095200 1763.000000 67
  140.106800 487.000000 19
  148.112200 432.000000 17
  151.075500 5434.000000 208
  152.078900 425.000000 16
  156.102000 1021.000000 39
  158.096800 273.000000 10
  161.060000 307.000000 12
  172.112100 306.000000 12
  179.070300 480.000000 18
  197.080900 264.000000 10
  246.148500 782.000000 30
  274.143800 502.000000 19
  288.159300 709.000000 27
  290.174700 350.000000 13
  306.169900 12979.000000 496
  307.173200 1997.000000 76
  308.175600 266.000000 10
  334.165000 20708.000000 792
  335.168200 3493.000000 134
  336.170500 480.000000 18
//