ACCESSION: MSBNK-NaToxAq-NA003407
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-000x-9200000000-d4a57e8f0f4a1a7bde17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.38
  67.0418 C4H5N+ 1 67.0417 1.74
  67.0542 C5H7+ 1 67.0542 0.1
  68.0495 C4H6N+ 1 68.0495 -0.31
  77.0387 C6H5+ 1 77.0386 1.01
  79.0542 C6H7+ 1 79.0542 0.23
  80.0495 C5H6N+ 1 80.0495 0.89
  81.0574 C5H7N+ 1 81.0573 1.67
  81.0699 C6H9+ 1 81.0699 0.23
  82.0652 C5H8N+ 1 82.0651 0.48
  91.0543 C7H7+ 1 91.0542 0.3
  92.0496 C6H6N+ 1 92.0495 1.05
  93.0575 C6H7N+ 1 93.0573 1.76
  93.0699 C7H9+ 1 93.0699 0.09
  94.0652 C6H8N+ 1 94.0651 0.43
  95.073 C6H9N+ 1 95.073 0.91
  96.0808 C6H10N+ 1 96.0808 0.11
  103.0543 C8H7+ 1 103.0542 0.41
  105.0698 C8H9+ 1 105.0699 -0.89
  106.0652 C7H8N+ 1 106.0651 0.52
  107.0853 C8H11+ 1 107.0855 -1.72
  108.0809 C7H10N+ 1 108.0808 1.23
  110.0597 C6H8NO+ 1 110.06 -3.48
  110.0962 C7H12N+ 1 110.0964 -1.96
  118.0651 C8H8N+ 1 118.0651 0.09
  120.0809 C8H10N+ 1 120.0808 0.81
  122.0961 C8H12N+ 1 122.0964 -2.87
  138.0912 C8H12NO+ 1 138.0913 -0.93
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0386 1963.8 60
  67.0418 2198.4 68
  67.0542 16542.4 512
  68.0495 5919.5 183
  77.0387 7833.2 242
  79.0542 9461.2 293
  80.0495 12326.5 382
  81.0574 3588.3 111
  81.0699 7231.4 224
  82.0652 7504.6 232
  91.0543 15811.4 490
  92.0496 3788 117
  93.0575 4562.3 141
  93.0699 6385.4 197
  94.0652 32217.4 999
  95.073 1209.2 37
  96.0808 7933.3 245
  103.0543 3795.1 117
  105.0698 2826.2 87
  106.0652 2402.6 74
  107.0853 2584.5 80
  108.0809 5942.5 184
  110.0597 1793.1 55
  110.0962 1732.7 53
  118.0651 4739.2 146
  120.0809 14132.3 438
  122.0961 1675.3 51
  138.0912 4009.5 124
//