ACCESSION: MSBNK-NaToxAq-NA003148
RECORD_TITLE: Senecivernine N-oxide; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-00r6-6900000000-858ce4743b17a694ab38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.08
  68.0494 C4H6N+ 1 68.0495 -0.9
  79.0543 C6H7+ 1 79.0542 0.5
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0574 C5H7N+ 1 81.0573 1.68
  81.0699 C6H9+ 1 81.0699 0.42
  82.0653 C5H8N+ 1 82.0651 2.37
  83.0492 C5H7O+ 1 83.0491 1.17
  84.0446 C4H6NO+ 1 84.0444 1.96
  91.0543 C7H7+ 1 91.0542 0.87
  92.0497 C6H6N+ 1 92.0495 2.54
  93.0574 C6H7N+ 1 93.0573 0.69
  94.0652 C6H8N+ 1 94.0651 0.49
  95.073 C6H9N+ 1 95.073 0.24
  96.081 C6H10N+ 1 96.0808 1.82
  98.0601 C5H8NO+ 1 98.06 0.86
  106.0652 C7H8N+ 1 106.0651 0.45
  107.0856 C8H11+ 1 107.0855 0.86
  108.0808 C7H10N+ 1 108.0808 0.46
  109.0648 C7H9O+ 1 109.0648 0.09
  109.0886 C7H11N+ 1 109.0886 0.11
  110.0601 C6H8NO+ 1 110.06 0.68
  111.0441 C6H7O2+ 1 111.0441 0.46
  111.068 C6H9NO+ 1 111.0679 0.89
  112.0757 C6H10NO+ 1 112.0757 -0.2
  117.0575 C8H7N+ 1 117.0573 1.8
  118.0652 C8H8N+ 1 118.0651 0.5
  119.073 C8H9N+ 1 119.073 0.77
  120.0809 C8H10N+ 1 120.0808 0.64
  121.0886 C8H11N+ 1 121.0886 0.39
  122.0965 C8H12N+ 1 122.0964 0.53
  124.0761 C7H10NO+ 1 124.0757 3
  125.096 C8H13O+ 1 125.0961 -1.07
  134.0961 C9H12N+ 1 134.0964 -2.41
  136.0758 C8H10NO+ 1 136.0757 0.49
  137.0597 C8H9O2+ 1 137.0597 0.08
  137.0833 C8H11NO+ 1 137.0835 -1.52
  138.0915 C8H12NO+ 1 138.0913 0.92
  146.0963 C10H12N+ 1 146.0964 -0.73
  148.1122 C10H14N+ 1 148.1121 0.5
  153.0911 C9H13O2+ 1 153.091 0.84
  154.0864 C8H12NO2+ 1 154.0863 1.25
  174.0913 C11H12NO+ 1 174.0913 -0.31
  211.1328 C12H19O3+ 1 211.1329 -0.22
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0543 3835.6 39
  68.0494 1706.6 17
  79.0543 11434 117
  80.0495 15553.2 159
  81.0574 2266.8 23
  81.0699 23241.2 238
  82.0653 1548.3 15
  83.0492 4465.2 45
  84.0446 3350.7 34
  91.0543 7029.6 72
  92.0497 2240.2 22
  93.0574 55013.9 564
  94.0652 97361.6 999
  95.073 27485.4 282
  96.081 2961.3 30
  98.0601 3724.8 38
  106.0652 25979.8 266
  107.0856 4986.6 51
  108.0808 18671.8 191
  109.0648 4251.8 43
  109.0886 2126.8 21
  110.0601 1364.7 14
  111.0441 5275.4 54
  111.068 2617.6 26
  112.0757 2549.3 26
  117.0575 3372.5 34
  118.0652 61836.7 634
  119.073 43507.5 446
  120.0809 96934.5 994
  121.0886 3829.7 39
  122.0965 4821.6 49
  124.0761 2662.4 27
  125.096 1615.1 16
  134.0961 2028.1 20
  136.0758 53745.6 551
  137.0597 1570.9 16
  137.0833 2135 21
  138.0915 16045.4 164
  146.0963 2751.2 28
  148.1122 1645.3 16
  153.0911 2721.7 27
  154.0864 3679.6 37
  174.0913 1710.3 17
  211.1328 2090.1 21
//