ACCESSION: MSBNK-NaToxAq-NA000487
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0udi-0009000000-d3c49f1dac4364608038
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0655 C7H8N+ 1 106.0651 3.85
  118.065 C8H8N+ 1 118.0651 -0.91
  119.073 C8H9N+ 1 119.073 0.11
  120.0808 C8H10N+ 1 120.0808 0.29
  121.0888 C8H11N+ 1 121.0886 1.52
  136.0755 C8H10NO+ 1 136.0757 -1.49
  220.1332 C13H18NO2+ 1 220.1332 0.02
  246.1488 C15H20NO2+ 1 246.1489 -0.34
  248.164 C15H22NO2+ 1 248.1645 -1.99
  254.1387 C13H20NO4+ 1 254.1387 -0.13
  324.1803 C17H26NO5+ 1 324.1805 -0.83
  352.1754 C18H26NO6+ 1 352.1755 -0.04
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  106.0655 1519.7 5
  118.065 6440.9 23
  119.073 2137.9 7
  120.0808 4561.1 16
  121.0888 1907 6
  136.0755 1473.7 5
  220.1332 7917.2 28
  246.1488 5518.3 19
  248.164 2020.1 7
  254.1387 2288 8
  324.1803 6801.2 24
  352.1754 276220.6 999
//