ACCESSION: MSBNK-NaToxAq-NA000728
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 110%; 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 166

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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 6.210 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1753
MS$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$SPLASH: splash10-0006-9500000000-0a16f84f94ac6426dfe5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.59
  55.054 C4H7+ 1 55.0542 -3.58
  67.0415 C4H5N+ 1 67.0417 -1.9
  67.0541 C5H7+ 1 67.0542 -1.83
  77.0388 C6H5+ 1 77.0386 2.46
  79.0543 C6H7+ 1 79.0542 0.57
  80.0495 C5H6N+ 1 80.0495 -0.07
  81.0575 C5H7N+ 1 81.0573 2.28
  81.0698 C6H9+ 1 81.0699 -0.77
  91.0542 C7H7+ 1 91.0542 -0.46
  92.0495 C6H6N+ 1 92.0495 0.3
  93.0573 C6H7N+ 1 93.0573 0.27
  94.0651 C6H8N+ 1 94.0651 -0.08
  95.0688 CH9N3O2+ 1 95.0689 -0.9
  95.0729 C6H9N+ 1 95.073 -0.44
  96.0805 C6H10N+ 1 96.0808 -3.09
  106.0651 C7H8N+ 1 106.0651 -0.03
  107.0858 C8H11+ 1 107.0855 2.85
  108.0808 C7H10N+ 1 108.0808 0.51
  110.0602 C6H8NO+ 1 110.06 1.26
  117.0571 C8H7N+ 1 117.0573 -1.33
  118.0651 C8H8N+ 1 118.0651 -0.15
  119.0724 C8H9N+ 1 119.073 -4.89
  120.0808 C8H10N+ 1 120.0808 -0.2
  136.0756 C8H10NO+ 1 136.0757 -0.39
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0384 3139 59
  55.054 2201.3 41
  67.0415 2242.1 42
  67.0541 3705.2 69
  77.0388 1609.5 30
  79.0543 4337.3 81
  80.0495 17427.1 329
  81.0575 1283.3 24
  81.0698 2489.5 47
  91.0542 6379.4 120
  92.0495 6358.8 120
  93.0573 17877.6 337
  94.0651 52912.4 999
  95.0688 1754.4 33
  95.0729 2439.5 46
  96.0805 1387.1 26
  106.0651 5593.5 105
  107.0858 1423.4 26
  108.0808 6376.7 120
  110.0602 1911.4 36
  117.0571 3775.2 71
  118.0651 17503.8 330
  119.0724 1895.8 35
  120.0808 22360.5 422
  136.0756 13010.4 245
//