ACCESSION: MSBNK-NaToxAq-NA000517
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 122

CH$NAME: Senecionine
CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₅NO₅
CH$EXACT_MASS: 335.1733
CH$SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
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$LINK: PUBCHEM CID:5280906
CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N
CH$LINK: CHEMSPIDER 10254883

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.821 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.0874
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1805
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.11.0

PK$SPLASH: splash10-0a4i-0629000000-ffb77b5668daacaec9a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0853 C8H11+ 1 107.0855 -1.66
  118.0651 C8H8N+ 1 118.0651 -0.45
  120.0807 C8H10N+ 1 120.0808 -0.99
  122.0963 C8H12N+ 1 122.0964 -0.83
  125.096 C8H13O+ 1 125.0961 -1.01
  138.0912 C8H12NO+ 1 138.0913 -0.9
  153.0908 C9H13O2+ 1 153.091 -1.25
  220.1331 C13H18NO2+ 1 220.1332 -0.6
  238.1434 C13H20NO3+ 1 238.1438 -1.71
  274.18 C17H24NO2+ 1 274.1802 -0.72
  290.1748 C17H24NO3+ 1 290.1751 -0.91
  292.1903 C17H26NO3+ 1 292.1907 -1.51
  308.1854 C17H26NO4+ 1 308.1856 -0.81
  318.1692 C18H24NO4+ 1 318.17 -2.39
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  107.0853 1042.2 8
  118.0651 2400.8 20
  120.0807 44583.2 380
  122.0963 3553.4 30
  125.096 1161.4 9
  138.0912 24981.3 212
  153.0908 3407.5 29
  220.1331 3306.9 28
  238.1434 3106.1 26
  274.18 1419.5 12
  290.1748 19517.7 166
  292.1903 2622.9 22
  308.1854 117168.9 999
  318.1692 998.6 8
//