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MassBank Record: MSBNK-NaToxAq-NA003144

Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA003144
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 4.638 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 2.14.1

PK$SPLASH: splash10-01bl-3900000000-69a3b3c5ce0dff6508b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.26
  67.0542 C5H7+ 1 67.0542 -0.06
  68.0494 C4H6N+ 1 68.0495 -1.8
  79.0543 C6H7+ 1 79.0542 0.41
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0573 C5H7N+ 1 81.0573 0.46
  81.0699 C6H9+ 1 81.0699 0.33
  82.0652 C5H8N+ 1 82.0651 0.51
  83.0493 C5H7O+ 1 83.0491 1.63
  84.0443 C4H6NO+ 1 84.0444 -1.22
  91.0542 C7H7+ 1 91.0542 -0.3
  93.0573 C6H7N+ 1 93.0573 0.36
  94.0651 C6H8N+ 1 94.0651 0.25
  95.073 C6H9N+ 1 95.073 0.24
  98.0601 C5H8NO+ 1 98.06 0.47
  106.0652 C7H8N+ 1 106.0651 0.38
  107.073 C7H9N+ 1 107.073 0.1
  107.0857 C8H11+ 1 107.0855 1.28
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0649 C7H9O+ 1 109.0648 0.65
  109.0885 C7H11N+ 1 109.0886 -0.59
  109.1013 C8H13+ 1 109.1012 1.13
  110.06 C6H8NO+ 1 110.06 -0.08
  111.044 C6H7O2+ 1 111.0441 -0.16
  111.0682 C6H9NO+ 1 111.0679 3.43
  112.0758 C6H10NO+ 1 112.0757 0.55
  118.0652 C8H8N+ 1 118.0651 0.31
  119.073 C8H9N+ 1 119.073 0.44
  120.0808 C8H10N+ 1 120.0808 0.26
  121.0886 C8H11N+ 1 121.0886 0.08
  122.0964 C8H12N+ 1 122.0964 0.15
  124.0757 C7H10NO+ 1 124.0757 0.17
  125.0961 C8H13O+ 1 125.0961 0.27
  126.0915 C7H12NO+ 1 126.0913 1.38
  134.097 C9H12N+ 1 134.0964 3.96
  135.0803 C9H11O+ 1 135.0804 -0.99
  136.0757 C8H10NO+ 1 136.0757 0.38
  137.0602 C8H9O2+ 1 137.0597 3.31
  137.0835 C8H11NO+ 1 137.0835 0.15
  138.0914 C8H12NO+ 1 138.0913 0.15
  141.0908 C8H13O2+ 1 141.091 -1.35
  148.1119 C10H14N+ 1 148.1121 -1.45
  152.1071 C9H14NO+ 1 152.107 0.52
  153.091 C9H13O2+ 1 153.091 0.15
  154.0863 C8H12NO2+ 1 154.0863 0.36
  192.139 C12H18NO+ 1 192.1383 3.45
  202.1226 C13H16NO+ 1 202.1226 -0.05
  211.1328 C12H19O3+ 1 211.1329 -0.15
  218.1173 C13H16NO2+ 1 218.1176 -1.39
  220.1333 C13H18NO2+ 1 220.1332 0.62
  236.1286 C13H18NO3+ 1 236.1281 1.96
  246.1492 C15H20NO2+ 1 246.1489 1.53
  248.1646 C15H22NO2+ 1 248.1645 0.31
  290.1748 C17H24NO3+ 1 290.1751 -0.91
  324.1809 C17H26NO5+ 1 324.1805 0.99
  352.1756 C18H26NO6+ 1 352.1755 0.28
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  55.0542 1169.1 10
  67.0542 2763.3 25
  68.0494 1295.3 12
  79.0543 9557.7 89
  80.0495 6659 62
  81.0573 1483.7 13
  81.0699 23106.7 215
  82.0652 2588.6 24
  83.0493 3488.7 32
  84.0443 2734.3 25
  91.0542 4130.8 38
  93.0573 34983.9 326
  94.0651 57185.3 533
  95.073 67729.5 631
  98.0601 3776.8 35
  106.0652 26692 248
  107.073 2057.7 19
  107.0857 5939.6 55
  108.0808 14728.7 137
  109.0649 5396.5 50
  109.0885 2089 19
  109.1013 2374.4 22
  110.06 2303.4 21
  111.044 3679.4 34
  111.0682 2696.6 25
  112.0758 8465.7 78
  118.0652 76034.8 709
  119.073 69760 650
  120.0808 107122.8 999
  121.0886 28736.1 267
  122.0964 10135.1 94
  124.0757 3298.1 30
  125.0961 3495 32
  126.0915 1765.9 16
  134.097 1619.6 15
  135.0803 1507.9 14
  136.0757 70272.9 655
  137.0602 1640.6 15
  137.0835 9282.8 86
  138.0914 54339 506
  141.0908 2683.6 25
  148.1119 1242.4 11
  152.1071 7455.3 69
  153.091 12717.7 118
  154.0863 23131.2 215
  192.139 1594.6 14
  202.1226 5122.6 47
  211.1328 7476.4 69
  218.1173 4817 44
  220.1333 11869.7 110
  236.1286 2512.5 23
  246.1492 2730.1 25
  248.1646 4489 41
  290.1748 2217.8 20
  324.1809 10243.9 95
  352.1756 43385.5 404
//

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