ACCESSION: MSBNK-NaToxAq-NA002768
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 55%; 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 2280

CH$NAME: Senecivernine N-oxide
CH$NAME: CID 14313723
CH$NAME: 7-hydroxy-5,6,7-trimethyl-4-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₅NO₆
CH$EXACT_MASS: 351.1682
CH$SMILES: CC1C(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C1=C)[O-])(C)O)C
CH$IUPAC: InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3
CH$LINK: PUBCHEM CID:14313723
CH$LINK: INCHIKEY GDDNFNQRHNCJAZ-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 4.712 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$SPLASH: splash10-0gi9-2902000000-f226a45a82dbdc086401
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.55
  79.0543 C6H7+ 1 79.0542 0.32
  80.0495 C5H6N+ 1 80.0495 -0.13
  81.0699 C6H9+ 1 81.0699 0.3
  82.0653 C5H8N+ 1 82.0651 1.63
  84.0444 C4H6NO+ 1 84.0444 0.21
  91.0546 C7H7+ 1 91.0542 3.75
  93.0573 C6H7N+ 1 93.0573 0.3
  94.0651 C6H8N+ 1 94.0651 0.13
  95.073 C6H9N+ 1 95.073 0.35
  106.0652 C7H8N+ 1 106.0651 0.25
  107.0856 C8H11+ 1 107.0855 0.22
  108.0808 C7H10N+ 1 108.0808 0.46
  109.0649 C7H9O+ 1 109.0648 0.87
  109.0886 C7H11N+ 1 109.0886 -0.03
  109.1012 C8H13+ 1 109.1012 0.3
  111.044 C6H7O2+ 1 111.0441 -0.24
  111.0677 C6H9NO+ 1 111.0679 -1.53
  112.0757 C6H10NO+ 1 112.0757 -0.35
  118.0652 C8H8N+ 1 118.0651 0.33
  119.073 C8H9N+ 1 119.073 0.46
  120.0808 C8H10N+ 1 120.0808 0.27
  121.0886 C8H11N+ 1 121.0886 0.08
  122.0964 C8H12N+ 1 122.0964 -0.05
  125.0962 C8H13O+ 1 125.0961 0.74
  136.0757 C8H10NO+ 1 136.0757 0.2
  137.0836 C8H11NO+ 1 137.0835 0.97
  138.0914 C8H12NO+ 1 138.0913 0.08
  141.0905 C8H13O2+ 1 141.091 -3.58
  152.1071 C9H14NO+ 1 152.107 0.55
  153.0911 C9H13O2+ 1 153.091 0.47
  154.0864 C8H12NO2+ 1 154.0863 0.68
  192.1382 C12H18NO+ 1 192.1383 -0.59
  202.1228 C13H16NO+ 1 202.1226 0.97
  211.1331 C12H19O3+ 1 211.1329 0.85
  218.1178 C13H16NO2+ 1 218.1176 1.05
  218.1543 C14H20NO+ 1 218.1539 1.85
  220.1333 C13H18NO2+ 1 220.1332 0.41
  246.1485 C15H20NO2+ 1 246.1489 -1.52
  248.1649 C15H22NO2+ 1 248.1645 1.45
  290.1753 C17H24NO3+ 1 290.1751 0.63
  324.1809 C17H26NO5+ 1 324.1805 1.14
  352.1756 C18H26NO6+ 1 352.1755 0.29
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  67.0543 1537.9 17
  79.0543 4277.2 48
  80.0495 4597.2 52
  81.0699 13798.7 156
  82.0653 1799.7 20
  84.0444 2587.8 29
  91.0546 1462.4 16
  93.0573 17855.5 202
  94.0651 27476.5 312
  95.073 52393.7 594
  106.0652 18102 205
  107.0856 3380.9 38
  108.0808 10465.4 118
  109.0649 3382.3 38
  109.0886 1871.5 21
  109.1012 2516.7 28
  111.044 2895.6 32
  111.0677 1949.4 22
  112.0757 5250.1 59
  118.0652 60126 682
  119.073 51619.7 586
  120.0808 68319.9 775
  121.0886 27957.9 317
  122.0964 7371.3 83
  125.0962 2971.6 33
  136.0757 45062.8 511
  137.0836 7877.1 89
  138.0914 43847.5 497
  141.0905 1814.7 20
  152.1071 4308.6 48
  153.0911 9083.4 103
  154.0864 21051.2 239
  192.1382 1439.7 16
  202.1228 2822.7 32
  211.1331 4776 54
  218.1178 3449.9 39
  218.1543 1376.5 15
  220.1333 13394.8 152
  246.1485 2671.9 30
  248.1649 5096.5 57
  290.1753 2338.7 26
  324.1809 15962.7 181
  352.1756 87977.6 999
//