ACCESSION: MSBNK-NaToxAq-NA000726
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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$SPLASH: splash10-0006-9600000000-33e28a38392b14d5ead4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.45
  55.0541 C4H7+ 1 55.0542 -3.03
  67.0415 C4H5N+ 1 67.0417 -2.02
  67.0541 C5H7+ 1 67.0542 -2.17
  77.0386 C6H5+ 1 77.0386 0.68
  79.0542 C6H7+ 1 79.0542 -0.39
  80.0495 C5H6N+ 1 80.0495 -0.16
  81.0575 C5H7N+ 1 81.0573 2.94
  81.0698 C6H9+ 1 81.0699 -0.48
  91.0542 C7H7+ 1 91.0542 0.05
  92.0496 C6H6N+ 1 92.0495 0.88
  93.0573 C6H7N+ 1 93.0573 0.11
  94.0651 C6H8N+ 1 94.0651 0.08
  95.0687 CH9N3O2+ 1 95.0689 -2.18
  95.0729 C6H9N+ 1 95.073 -0.6
  96.0809 C6H10N+ 1 96.0808 1.04
  106.0651 C7H8N+ 1 106.0651 -0.03
  107.0854 C8H11+ 1 107.0855 -1
  108.0808 C7H10N+ 1 108.0808 -0.05
  110.0604 C6H8NO+ 1 110.06 3.68
  117.0574 C8H7N+ 1 117.0573 0.43
  118.0651 C8H8N+ 1 118.0651 -0.09
  119.073 C8H9N+ 1 119.073 0.05
  120.0808 C8H10N+ 1 120.0808 -0.14
  136.0757 C8H10NO+ 1 136.0757 -0.05
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0384 4057.8 50
  55.0541 2420.5 30
  67.0415 3317 41
  67.0541 3365.6 42
  77.0386 1343.4 16
  79.0542 4542.7 56
  80.0495 16194.8 202
  81.0575 1428.8 17
  81.0698 4352.7 54
  91.0542 5443.6 68
  92.0496 5064.5 63
  93.0573 29113.9 364
  94.0651 79897.6 999
  95.0687 2617.2 32
  95.0729 2837.3 35
  96.0809 2297.4 28
  106.0651 6811.3 85
  107.0854 1984.2 24
  108.0808 11408 142
  110.0604 1824.9 22
  117.0574 3404 42
  118.0651 25276.8 316
  119.073 6153.9 76
  120.0808 30813.5 385
  136.0757 25896.7 323
//