ACCESSION: MSBNK-NaToxAq-NA000536
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 126

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 HCD
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 6.177 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$SPLASH: splash10-0udi-1619000000-c006a8da2be481189489
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0573 C6H7N+ 1 93.0573 0.04
  94.0651 C6H8N+ 1 94.0651 -0.65
  95.0729 C6H9N+ 1 95.073 -0.04
  106.065 C7H8N+ 1 106.0651 -1.55
  118.065 C8H8N+ 1 118.0651 -1.1
  119.0728 C8H9N+ 1 119.073 -0.88
  120.0807 C8H10N+ 1 120.0808 -0.8
  121.0885 C8H11N+ 1 121.0886 -1.09
  136.0756 C8H10NO+ 1 136.0757 -0.66
  138.0911 C8H12NO+ 1 138.0913 -1.56
  153.0906 C9H13O2+ 1 153.091 -2.35
  154.0861 C8H12NO2+ 1 154.0863 -1.05
  220.1329 C13H18NO2+ 1 220.1332 -1.5
  246.1484 C15H20NO2+ 1 246.1489 -1.9
  248.1641 C15H22NO2+ 1 248.1645 -1.45
  352.1752 C18H26NO6+ 1 352.1755 -0.74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  93.0573 929.6 20
  94.0651 1264 28
  95.0729 3482.7 78
  106.065 979.7 21
  118.065 7973.1 178
  119.0728 5601.9 125
  120.0807 3976.1 89
  121.0885 4204.6 94
  136.0756 4277.5 96
  138.0911 2339.3 52
  153.0906 1208.5 27
  154.0861 2399.4 53
  220.1329 5599.5 125
  246.1484 1745.3 39
  248.1641 1421.3 31
  352.1752 44500.5 999
//