ACCESSION: MSBNK-NaToxAq-NA002658
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 4.142 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 336.1804
MS$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$SPLASH: splash10-000i-0109000000-b86a779f89d3c6c90058
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.51
  94.0651 C6H8N+ 1 94.0651 -0.2
  108.0812 C7H10N+ 1 108.0808 3.92
  120.0807 C8H10N+ 1 120.0808 -0.43
  122.0963 C8H12N+ 1 122.0964 -1.11
  125.0959 C8H13O+ 1 125.0961 -1.76
  138.0913 C8H12NO+ 1 138.0913 -0.47
  153.0908 C9H13O2+ 1 153.091 -1.62
  290.1749 C17H24NO3+ 1 290.1751 -0.74
  292.1901 C17H26NO3+ 1 292.1907 -1.97
  308.1856 C17H26NO4+ 1 308.1856 -0.24
  336.1806 C18H26NO5+ 1 336.1805 0.02
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.0541 1002.3 2
  94.0651 8008.4 21
  108.0812 1416 3
  120.0807 25516 66
  122.0963 3816.8 10
  125.0959 1412.7 3
  138.0913 23874.5 62
  153.0908 3264 8
  290.1749 1160.6 3
  292.1901 1703.2 4
  308.1856 15519.4 40
  336.1806 380564.6 999
//