ACCESSION: MSBNK-NaToxAq-NA000587
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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 136

CH$NAME: Senecionine N-oxide
CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.0^{14,17}]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₅NO₆
CH$EXACT_MASS: 351.1682
CH$SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
CH$LINK: CAS 13354-33-1
CH$LINK: CHEBI 52070
CH$LINK: KEGG C15612
CH$LINK: PUBCHEM CID:5380876
CH$LINK: INCHIKEY PLGBHVNNYDZWGZ-GPUZEBNTSA-N
CH$LINK: CHEMSPIDER 21865984

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 6.349 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 352.1755
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$SPLASH: splash10-00xr-0973000000-56fea33caf7a0fa82fe7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0647 C7H8N+ 1 106.0651 -3.55
  118.065 C8H8N+ 1 118.0651 -0.69
  119.0729 C8H9N+ 1 119.073 -0.22
  120.0807 C8H10N+ 1 120.0808 -0.72
  121.0887 C8H11N+ 1 121.0886 0.69
  136.0757 C8H10NO+ 1 136.0757 0.36
  138.0909 C8H12NO+ 1 138.0913 -2.92
  202.1225 C13H16NO+ 1 202.1226 -0.73
  220.1331 C13H18NO2+ 1 220.1332 -0.39
  246.1489 C15H20NO2+ 1 246.1489 0.02
  248.1642 C15H22NO2+ 1 248.1645 -1.07
  254.1388 C13H20NO4+ 1 254.1387 0.27
  324.1801 C17H26NO5+ 1 324.1805 -1.24
  334.165 C18H24NO5+ 1 334.1649 0.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  106.0647 2817.1 174
  118.065 16056.1 995
  119.0729 5512.6 341
  120.0807 8063 499
  121.0887 3980.4 246
  136.0757 4532.3 280
  138.0909 1790.3 110
  202.1225 1061.3 65
  220.1331 16116.8 999
  246.1489 11477.2 711
  248.1642 3384.3 209
  254.1388 5386.5 333
  324.1801 13965.6 865
  334.165 3452.9 214
//