ACCESSION: MSBNK-NaToxAq-NA002659
RECORD_TITLE: Senecionine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-000i-0309000000-228576c0c569f092cc8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.19
  81.0701 C6H9+ 1 81.0699 2.18
  91.0543 C7H7+ 1 91.0542 0.73
  93.07 C7H9+ 1 93.0699 1.42
  94.0651 C6H8N+ 1 94.0651 -0.03
  96.0807 C6H10N+ 1 96.0808 -0.53
  103.0544 C8H7+ 1 103.0542 1.47
  107.0856 C8H11+ 1 107.0855 1.08
  108.0806 C7H10N+ 1 108.0808 -1.23
  110.0601 C6H8NO+ 1 110.06 0.6
  110.0965 C7H12N+ 1 110.0964 0.94
  118.0652 C8H8N+ 1 118.0651 0.91
  120.0808 C8H10N+ 1 120.0808 0.33
  122.0964 C8H12N+ 1 122.0964 -0.36
  125.0961 C8H13O+ 1 125.0961 0.19
  135.08 C9H11O+ 1 135.0804 -3.32
  138.0914 C8H12NO+ 1 138.0913 0.08
  140.107 C8H14NO+ 1 140.107 -0.26
  153.091 C9H13O2+ 1 153.091 0.17
  290.1753 C17H24NO3+ 1 290.1751 0.84
  292.1902 C17H26NO3+ 1 292.1907 -1.87
  308.1857 C17H26NO4+ 1 308.1856 0.16
  336.1806 C18H26NO5+ 1 336.1805 0.3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  79.0543 1119.2 3
  81.0701 1272.1 4
  91.0543 1082.6 3
  93.07 3180.1 10
  94.0651 16423.4 54
  96.0807 3380.6 11
  103.0544 1521.8 5
  107.0856 1932.9 6
  108.0806 2254.5 7
  110.0601 1103.8 3
  110.0965 1595.4 5
  118.0652 1873.7 6
  120.0808 52072.8 173
  122.0964 7460.8 24
  125.0961 3395.9 11
  135.08 1223.7 4
  138.0914 45305.6 150
  140.107 1452.6 4
  153.091 7337.4 24
  290.1753 2253.4 7
  292.1902 2824.3 9
  308.1857 29351.2 97
  336.1806 300674.4 999
//