ACCESSION: MSBNK-NaToxAq-NA000489
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 30%; 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 116

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 6.233 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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$SPLASH: splash10-00di-0983000000-67667860f5a55a5d5d45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.065 C7H8N+ 1 106.0651 -1.12
  118.0651 C8H8N+ 1 118.0651 -0.59
  119.0729 C8H9N+ 1 119.073 -0.53
  120.0807 C8H10N+ 1 120.0808 -0.98
  121.0886 C8H11N+ 1 121.0886 0.07
  136.0758 C8H10NO+ 1 136.0757 0.52
  220.1332 C13H18NO2+ 1 220.1332 0.16
  246.1488 C15H20NO2+ 1 246.1489 -0.21
  248.1642 C15H22NO2+ 1 248.1645 -1.07
  254.1387 C13H20NO4+ 1 254.1387 0.23
  324.1806 C17H26NO5+ 1 324.1805 0.02
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  106.065 1850.5 157
  118.0651 10722 914
  119.0729 3666 312
  120.0807 5355.5 456
  121.0886 4128.1 352
  136.0758 3091.7 263
  220.1332 11710.3 999
  246.1488 7471.7 637
  248.1642 2938.3 250
  254.1387 4133.4 352
  324.1806 10134.8 864
//