ACCESSION: MSBNK-Fiocruz-FIO00239
RECORD_TITLE: Senecionine; 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] CB082a_Senecionine_pos_50eV_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 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$SPLASH: splash10-00dr-1900000000-8c2f0d6d57ee21bd8541
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  79.053900 181.000000 15
  80.048900 245.000000 20
  81.069000 252.000000 21
  82.064300 228.000000 19
  91.054400 1131.000000 93
  92.050000 329.000000 27
  93.070200 1167.000000 95
  94.065400 4491.000000 367
  95.070500 502.000000 41
  96.081000 2367.000000 194
  101.060300 144.000000 12
  103.054700 932.000000 76
  105.046000 678.000000 55
  105.070600 665.000000 54
  106.065700 450.000000 37
  107.086000 1647.000000 135
  108.081200 2686.000000 220
  109.065200 619.000000 51
  109.101700 403.000000 33
  110.097000 1643.000000 134
  111.081300 168.000000 14
  112.076100 358.000000 29
  117.070200 171.000000 14
  118.065700 1630.000000 133
  119.072900 619.000000 51
  120.081300 12213.000000 999
  121.086000 1234.000000 101
  122.096900 2107.000000 172
  123.100500 198.000000 16
  125.096600 2068.000000 169
  126.098900 217.000000 18
  134.096900 267.000000 22
  135.081000 762.000000 62
  136.076300 492.000000 40
  137.096800 207.000000 17
  138.091800 11945.000000 977
  139.095300 959.000000 78
  140.107400 536.000000 44
  146.096800 172.000000 14
  148.112400 197.000000 16
  150.091400 147.000000 12
  153.091400 1943.000000 159
  154.087000 427.000000 35
  156.102300 1457.000000 119
  157.104300 138.000000 11
  160.112600 210.000000 17
  220.133200 984.000000 80
  221.136700 144.000000 12
  236.128300 242.000000 20
  248.164200 203.000000 17
  308.186100 1856.000000 152
  309.189200 336.000000 27
  336.181000 1365.000000 112
  337.184000 270.000000 22
//