ACCESSION: MSBNK-Fiocruz-FIO00237
RECORD_TITLE: Senecionine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 336.180700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0109000000-b1787e4e5c011030b551
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  120.081000 13040.000000 63
  122.096500 2571.000000 13
  138.091500 17152.000000 84
  153.091100 3508.000000 17
  308.185500 16695.000000 81
  309.188900 2644.000000 13
  336.180700 205186.000000 999
  337.183900 31931.000000 155
  338.186200 4124.000000 20
//