ACCESSION: MSBNK-NaToxAq-NA002852
RECORD_TITLE: Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2301

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[9.5.1.014,17]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=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.458 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1754
MS$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 2.14.1

PK$SPLASH: splash10-0v4r-1913000000-d62ff04fbfc134bdeb0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.62
  79.0543 C6H7+ 1 79.0542 1.28
  80.0496 C5H6N+ 1 80.0495 1.4
  81.0333 C5H5O+ 1 81.0335 -1.85
  81.07 C6H9+ 1 81.0699 1.06
  83.0488 C5H7O+ 1 83.0491 -3.85
  91.0543 C7H7+ 1 91.0542 0.73
  93.0574 C6H7N+ 1 93.0573 0.79
  94.0652 C6H8N+ 1 94.0651 1.02
  95.073 C6H9N+ 1 95.073 0.76
  98.0602 C5H8NO+ 1 98.06 1.25
  106.0652 C7H8N+ 1 106.0651 0.61
  107.0494 C7H7O+ 1 107.0491 2.51
  107.0856 C8H11+ 1 107.0855 1.01
  108.0809 C7H10N+ 1 108.0808 1.1
  109.0649 C7H9O+ 1 109.0648 0.73
  109.0887 C7H11N+ 1 109.0886 0.81
  109.1012 C8H13+ 1 109.1012 0.58
  110.0605 C6H8NO+ 1 110.06 4.49
  112.0758 C6H10NO+ 1 112.0757 0.54
  118.0652 C8H8N+ 1 118.0651 0.84
  119.073 C8H9N+ 1 119.073 0.71
  120.0809 C8H10N+ 1 120.0808 0.84
  121.0887 C8H11N+ 1 121.0886 0.96
  122.0965 C8H12N+ 1 122.0964 0.89
  124.076 C7H10NO+ 1 124.0757 2.86
  125.0962 C8H13O+ 1 125.0961 0.74
  135.0807 C9H11O+ 1 135.0804 1.76
  136.0758 C8H10NO+ 1 136.0757 0.76
  137.0836 C8H11NO+ 1 137.0835 0.75
  138.0914 C8H12NO+ 1 138.0913 0.52
  139.0755 C8H11O2+ 1 139.0754 0.88
  139.0995 C8H13NO+ 1 139.0992 2.05
  152.1072 C9H14NO+ 1 152.107 1.35
  153.0911 C9H13O2+ 1 153.091 0.47
  154.0864 C8H12NO2+ 1 154.0863 0.68
  178.1227 C11H16NO+ 1 178.1226 0.37
  190.1221 C12H16NO+ 1 190.1226 -2.61
  211.1328 C12H19O3+ 1 211.1329 -0.37
  218.1177 C13H16NO2+ 1 218.1176 0.7
  218.154 C14H20NO+ 1 218.1539 0.24
  220.1333 C13H18NO2+ 1 220.1332 0.62
  246.1491 C15H20NO2+ 1 246.1489 0.89
  248.165 C15H22NO2+ 1 248.1645 2.13
  254.1388 C13H20NO4+ 1 254.1387 0.46
  290.1753 C17H24NO3+ 1 290.1751 0.73
  324.1808 C17H26NO5+ 1 324.1805 0.86
  352.1758 C18H26NO6+ 1 352.1755 0.81
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0384 1039.2 5
  79.0543 2527 13
  80.0496 3474.8 19
  81.0333 1115.7 6
  81.07 13241.1 73
  83.0488 1071 5
  91.0543 2298.8 12
  93.0574 18343.5 101
  94.0652 22413.7 123
  95.073 36480.3 201
  98.0602 2867.9 15
  106.0652 13646 75
  107.0494 1488.2 8
  107.0856 4433.9 24
  108.0809 12728.9 70
  109.0649 3723.8 20
  109.0887 4074.9 22
  109.1012 1686.2 9
  110.0605 1795.7 9
  112.0758 6919.7 38
  118.0652 74241.5 410
  119.073 60755.1 335
  120.0809 61180 338
  121.0887 30746.3 169
  122.0965 11424.8 63
  124.076 1513.9 8
  125.0962 8593.5 47
  135.0807 2263.8 12
  136.0758 69682.4 385
  137.0836 14086.3 77
  138.0914 46082.2 254
  139.0755 2807.1 15
  139.0995 2748.7 15
  152.1072 3510.6 19
  153.0911 13868.9 76
  154.0864 23957.6 132
  178.1227 5299.5 29
  190.1221 1257.7 6
  211.1328 2377.4 13
  218.1177 3543.7 19
  218.154 1892.2 10
  220.1333 40076.8 221
  246.1491 9944.1 54
  248.165 7526.4 41
  254.1388 4947.7 27
  290.1753 2351 12
  324.1808 15885 87
  352.1758 180775.8 999
//