ACCESSION: MSBNK-Fiocruz-FIO00241
RECORD_TITLE: Seneciphylline; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 334.165300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0009000000-79296bc31b538a6ad64e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  334.165300 416627.000000 999
  335.168300 63202.000000 152
  336.170700 7461.000000 18
//