ACCESSION: MSBNK-NaToxAq-NA003494
RECORD_TITLE: Senecivernine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-007o-9700000000-ccbb04f7d45f83df6076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 1.28
  67.0542 C5H7+ 1 67.0542 -0.24
  68.0495 C4H6N+ 1 68.0495 0.25
  77.0386 C6H5+ 1 77.0386 -0.28
  79.0543 C6H7+ 1 79.0542 0.81
  80.0495 C5H6N+ 1 80.0495 0.32
  81.0573 C5H7N+ 1 81.0573 0.36
  81.0699 C6H9+ 1 81.0699 0.79
  82.0652 C5H8N+ 1 82.0651 0.67
  83.0492 C5H7O+ 1 83.0491 0.67
  84.0443 C4H6NO+ 1 84.0444 -1.09
  91.0543 C7H7+ 1 91.0542 0.3
  92.0497 C6H6N+ 1 92.0495 2.12
  93.0574 C6H7N+ 1 93.0573 0.86
  93.0699 C7H9+ 1 93.0699 0.01
  94.0651 C6H8N+ 1 94.0651 0.11
  95.0731 C6H9N+ 1 95.073 1.47
  95.0855 C7H11+ 1 95.0855 -0.25
  96.0809 C6H10N+ 1 96.0808 0.82
  103.0543 C8H7+ 1 103.0542 0.78
  105.0573 C7H7N+ 1 105.0573 0.01
  105.07 C8H9+ 1 105.0699 1.36
  106.0651 C7H8N+ 1 106.0651 -0.2
  107.073 C7H9N+ 1 107.073 0.45
  107.0856 C8H11+ 1 107.0855 0.35
  108.0808 C7H10N+ 1 108.0808 0.24
  109.0885 C7H11N+ 1 109.0886 -1.22
  109.1012 C8H13+ 1 109.1012 0.64
  110.0602 C6H8NO+ 1 110.06 1.09
  110.0965 C7H12N+ 1 110.0964 0.74
  111.0441 C6H7O2+ 1 111.0441 0.18
  112.0762 C6H10NO+ 1 112.0757 4.29
  118.0651 C8H8N+ 1 118.0651 -0.29
  119.0731 C8H9N+ 1 119.073 1.07
  120.0808 C8H10N+ 1 120.0808 0.49
  121.0888 C8H11N+ 1 121.0886 1.7
  122.0963 C8H12N+ 1 122.0964 -1.37
  125.0964 C8H13O+ 1 125.0961 2.82
  136.076 C8H10NO+ 1 136.0757 1.97
  138.0914 C8H12NO+ 1 138.0913 0.39
  154.0862 C8H12NO2+ 1 154.0863 -0.11
  156.1021 C8H14NO2+ 1 156.1019 1.24
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  67.0417 1320.7 35
  67.0542 16449.4 438
  68.0495 8707.1 232
  77.0386 6108.7 163
  79.0543 15423.9 411
  80.0495 13842.4 369
  81.0573 4019.7 107
  81.0699 27664.6 738
  82.0652 9222.6 246
  83.0492 2724.6 72
  84.0443 1802.4 48
  91.0543 15835.9 422
  92.0497 2472.4 65
  93.0574 4178.9 111
  93.0699 12017.5 320
  94.0651 32528 867
  95.0731 2650 70
  95.0855 1907.2 50
  96.0809 15414 411
  103.0543 7319 195
  105.0573 1912.5 51
  105.07 3962.8 105
  106.0651 5038.3 134
  107.073 3743.9 99
  107.0856 5869.1 156
  108.0808 16739.5 446
  109.0885 3237.7 86
  109.1012 1871.7 49
  110.0602 3641 97
  110.0965 5228.2 139
  111.0441 4577 122
  112.0762 1716.5 45
  118.0651 7748 206
  119.0731 2079.7 55
  120.0808 37438.5 999
  121.0888 3166.4 84
  122.0963 4697.6 125
  125.0964 1662.4 44
  136.076 3076.2 82
  138.0914 20402.9 544
  154.0862 4472.6 119
  156.1021 2072.1 55
//