ACCESSION: MSBNK-NaToxAq-NA003495
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 90%; 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 2276

CH$NAME: Senecivernine
CH$NAME: (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₅NO₅
CH$EXACT_MASS: 335.1733
CH$SMILES: C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C
CH$IUPAC: InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1
CH$LINK: CAS 72755-25-0
CH$LINK: CHEBI 9109
CH$LINK: KEGG C10393
CH$LINK: PUBCHEM CID:442764
CH$LINK: INCHIKEY FLUOSFVUPTUYEX-QHOAOGIMSA-N
CH$LINK: CHEMSPIDER 391104
CH$LINK: COMPTOX DTXSID20993566

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 3.395 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1805
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$SPLASH: splash10-007o-9500000000-daaeec0f8c88ebdf0138
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -3.08
  67.0542 C5H7+ 1 67.0542 -0.47
  68.0494 C4H6N+ 1 68.0495 -0.64
  77.0385 C6H5+ 1 77.0386 -0.58
  79.0543 C6H7+ 1 79.0542 0.71
  80.0495 C5H6N+ 1 80.0495 0.32
  81.0574 C5H7N+ 1 81.0573 0.64
  81.0699 C6H9+ 1 81.0699 0.6
  82.0652 C5H8N+ 1 82.0651 0.57
  83.0492 C5H7O+ 1 83.0491 0.39
  91.0543 C7H7+ 1 91.0542 0.63
  92.0494 C6H6N+ 1 92.0495 -0.78
  93.0573 C6H7N+ 1 93.0573 -0.37
  93.0699 C7H9+ 1 93.0699 -0.24
  94.0651 C6H8N+ 1 94.0651 0.11
  95.0733 C6H9N+ 1 95.073 3.23
  95.0852 C7H11+ 1 95.0855 -3.46
  96.0444 C5H6NO+ 1 96.0444 -0.12
  96.0808 C6H10N+ 1 96.0808 0.74
  103.0542 C8H7+ 1 103.0542 -0.18
  105.0572 C7H7N+ 1 105.0573 -1.16
  105.07 C8H9+ 1 105.0699 1.43
  106.0651 C7H8N+ 1 106.0651 0.23
  107.073 C7H9N+ 1 107.073 0.38
  107.0857 C8H11+ 1 107.0855 1.7
  108.0808 C7H10N+ 1 108.0808 0.17
  109.0887 C7H11N+ 1 109.0886 1.02
  109.1013 C8H13+ 1 109.1012 1.13
  110.0601 C6H8NO+ 1 110.06 0.26
  110.0964 C7H12N+ 1 110.0964 -0.16
  111.0441 C6H7O2+ 1 111.0441 0.73
  117.0698 C9H9+ 1 117.0699 -0.91
  118.0651 C8H8N+ 1 118.0651 -0.03
  119.0734 C8H9N+ 1 119.073 4.01
  120.0809 C8H10N+ 1 120.0808 0.62
  121.0884 C8H11N+ 1 121.0886 -1.89
  122.0964 C8H12N+ 1 122.0964 -0.43
  125.0962 C8H13O+ 1 125.0961 0.56
  136.0758 C8H10NO+ 1 136.0757 0.74
  138.0914 C8H12NO+ 1 138.0913 0.61
  154.0866 C8H12NO2+ 1 154.0863 2.26
  156.1015 C8H14NO2+ 1 156.1019 -2.86
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.0384 1712.9 53
  67.0542 17131.7 537
  68.0494 7604.5 238
  77.0385 4391.9 137
  79.0543 17344.7 544
  80.0495 15111.8 474
  81.0574 4300.2 135
  81.0699 20868.6 655
  82.0652 7582.1 238
  83.0492 3616.6 113
  91.0543 15894.9 499
  92.0494 2572.7 80
  93.0573 4401.7 138
  93.0699 10485.2 329
  94.0651 31816.9 999
  95.0733 1950.2 61
  95.0852 1293.2 40
  96.0444 1161.9 36
  96.0808 12082.8 379
  103.0542 5478.8 172
  105.0572 1676.1 52
  105.07 3883.8 121
  106.0651 2675 83
  107.073 2805.8 88
  107.0857 4499.7 141
  108.0808 14992.7 470
  109.0887 1822.9 57
  109.1013 1225.2 38
  110.0601 4440.7 139
  110.0964 5227 164
  111.0441 3507.7 110
  117.0698 1166.9 36
  118.0651 6279.8 197
  119.0734 1500.9 47
  120.0809 30620.5 961
  121.0884 2329.9 73
  122.0964 3101.1 97
  125.0962 1074.8 33
  136.0758 3493.5 109
  138.0914 9937.3 312
  154.0866 2209.4 69
  156.1015 1198.9 37
//