ACCESSION: MSBNK-NaToxAq-NA000569
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 50%; 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 132

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 5.846 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.0875
MS$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$SPLASH: splash10-0a4i-0629000000-54e103dc2c5951112a20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0541 C8H7+ 1 103.0542 -0.83
  118.065 C8H8N+ 1 118.0651 -1.14
  120.0807 C8H10N+ 1 120.0808 -0.4
  122.0963 C8H12N+ 1 122.0964 -1.31
  138.0912 C8H12NO+ 1 138.0913 -0.82
  153.0911 C9H13O2+ 1 153.091 0.49
  220.1328 C13H18NO2+ 1 220.1332 -1.98
  238.1443 C13H20NO3+ 1 238.1438 2.27
  290.1749 C17H24NO3+ 1 290.1751 -0.73
  292.1902 C17H26NO3+ 1 292.1907 -1.64
  308.1856 C17H26NO4+ 1 308.1856 -0.19
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  103.0541 1219.4 13
  118.065 2411.8 26
  120.0807 35019.7 387
  122.0963 2390.8 26
  138.0912 19059.2 210
  153.0911 2400.2 26
  220.1328 2985.1 33
  238.1443 2173.1 24
  290.1749 14764.1 163
  292.1902 2251.6 24
  308.1856 90306.9 999
//