ACCESSION: MSBNK-NaToxAq-NA000439
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 25%; 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 106

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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 6.323 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1751
MS$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$SPLASH: splash10-0g4i-0789000000-5dc3b2f396df4b4c18cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0651 C8H8N+ 1 118.0651 -0.27
  119.0729 C8H9N+ 1 119.073 -0.4
  120.0807 C8H10N+ 1 120.0808 -0.22
  136.0757 C8H10NO+ 1 136.0757 0.04
  218.154 C14H20NO+ 1 218.1539 0.06
  220.1331 C13H18NO2+ 1 220.1332 -0.25
  246.1488 C15H20NO2+ 1 246.1489 -0.42
  248.1643 C15H22NO2+ 1 248.1645 -0.82
  254.1385 C13H20NO4+ 1 254.1387 -0.8
  324.1804 C17H26NO5+ 1 324.1805 -0.52
  352.1754 C18H26NO6+ 1 352.1755 -0.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  118.0651 56914.6 587
  119.0729 18982.3 195
  120.0807 35152.4 362
  136.0757 15505.9 160
  218.154 8512.9 87
  220.1331 56594.2 584
  246.1488 37400.4 385
  248.1643 17350.5 179
  254.1385 18124 187
  324.1804 48600.4 501
  352.1754 96809.5 999
//