ACCESSION: MSBNK-NaToxAq-NA003408
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 105%; 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 2251

CH$NAME: Senecionine
CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-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=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
CH$IUPAC: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
CH$LINK: CAS 130-01-8
CH$LINK: CHEBI 9107
CH$LINK: KEGG C06176
CH$LINK: PUBCHEM CID:5280906
CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N
CH$LINK: CHEMSPIDER 10254883

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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 4.051 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0017
MS$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$SPLASH: splash10-000x-9200000000-e561bc36b72c288af0e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.91
  67.0417 C4H5N+ 1 67.0417 0.14
  67.0542 C5H7+ 1 67.0542 0.33
  68.0495 C4H6N+ 1 68.0495 0.03
  77.0387 C6H5+ 1 77.0386 1.21
  79.0543 C6H7+ 1 79.0542 0.81
  80.0496 C5H6N+ 1 80.0495 1.17
  81.0574 C5H7N+ 1 81.0573 0.83
  81.07 C6H9+ 1 81.0699 1.54
  82.0652 C5H8N+ 1 82.0651 0.95
  91.0543 C7H7+ 1 91.0542 0.97
  92.0496 C6H6N+ 1 92.0495 1.54
  93.0574 C6H7N+ 1 93.0573 1.43
  93.07 C7H9+ 1 93.0699 1.4
  94.0652 C6H8N+ 1 94.0651 0.59
  95.0728 C6H9N+ 1 95.073 -1.66
  96.0808 C6H10N+ 1 96.0808 0.26
  103.0542 C8H7+ 1 103.0542 -0.03
  105.0574 C7H7N+ 1 105.0573 0.81
  105.0701 C8H9+ 1 105.0699 2.16
  106.0651 C7H8N+ 1 106.0651 -0.13
  107.0731 C7H9N+ 1 107.073 1.23
  107.0857 C8H11+ 1 107.0855 2.06
  108.0808 C7H10N+ 1 108.0808 0.45
  110.0598 C6H8NO+ 1 110.06 -1.75
  118.0651 C8H8N+ 1 118.0651 -0.49
  120.0809 C8H10N+ 1 120.0808 0.81
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.0386 2393.1 79
  67.0417 1743.5 57
  67.0542 15112.5 500
  68.0495 4020.2 133
  77.0387 5300.1 175
  79.0543 7988.2 264
  80.0496 13800.1 456
  81.0574 5665.1 187
  81.07 6342.2 209
  82.0652 7783 257
  91.0543 16327.8 540
  92.0496 1928.5 63
  93.0574 4884.1 161
  93.07 4816.6 159
  94.0652 30173.1 999
  95.0728 1796.1 59
  96.0808 5526.6 182
  103.0542 3857.4 127
  105.0574 2900.2 96
  105.0701 2037.3 67
  106.0651 2829.2 93
  107.0731 1210.1 40
  107.0857 2150.7 71
  108.0808 6297.8 208
  110.0598 1388.2 45
  118.0651 5203.1 172
  120.0809 12223.2 404
//