ACCESSION: MSBNK-Fiocruz-FIO00244
RECORD_TITLE: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 120.081300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05g0-2900000000-c16eae3c51bbf1c748a6
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  79.053200 183.000000 17
  80.048900 358.000000 34
  81.069100 226.000000 21
  82.064300 353.000000 33
  91.054300 1401.000000 131
  92.050300 345.000000 32
  93.070100 1324.000000 124
  94.065400 5380.000000 504
  95.085900 681.000000 64
  96.081100 2214.000000 208
  97.084500 156.000000 15
  103.054800 1324.000000 124
  104.052300 132.000000 12
  105.070500 1844.000000 173
  106.066000 1018.000000 95
  107.073600 1059.000000 99
  108.081200 3142.000000 295
  109.065300 3340.000000 313
  110.096900 1527.000000 143
  112.076300 422.000000 40
  115.054900 152.000000 14
  117.070200 290.000000 27
  118.065600 1769.000000 166
  119.073000 643.000000 60
  120.081300 10656.000000 999
  121.085900 994.000000 93
  122.096800 1896.000000 178
  123.081000 1884.000000 177
  124.082000 125.000000 12
  128.062600 129.000000 12
  129.070300 264.000000 25
  131.085900 224.000000 21
  132.081300 260.000000 24
  133.065300 880.000000 83
  134.096800 364.000000 34
  135.081000 236.000000 22
  136.076300 452.000000 42
  138.091800 9924.000000 930
  139.095400 794.000000 74
  140.107200 379.000000 36
  141.070400 123.000000 12
  142.077600 151.000000 14
  143.085600 166.000000 16
  144.081400 169.000000 16
  145.101300 129.000000 12
  146.096800 297.000000 28
  147.081000 128.000000 12
  148.112300 319.000000 30
  150.091900 156.000000 15
  151.075800 1360.000000 128
  152.079300 136.000000 13
  156.102100 1140.000000 107
  157.103400 139.000000 13
  158.096600 270.000000 25
  160.112700 167.000000 16
  161.060000 147.000000 14
  164.107300 137.000000 13
  172.112100 284.000000 27
  176.106900 131.000000 12
  246.148800 289.000000 27
  274.144000 160.000000 15
  306.170200 1235.000000 116
  307.173300 242.000000 23
  334.165300 690.000000 65
  335.168700 163.000000 15
//