ACCESSION: MSBNK-NaToxAq-NA002835
RECORD_TITLE: Seneciphylline; 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 2297

CH$NAME: Seneciphylline
CH$NAME: (1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-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: C₁₈H₂₃NO₅
CH$EXACT_MASS: 333.1576
CH$SMILES: C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
CH$IUPAC: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
CH$LINK: CAS 480-81-9
CH$LINK: CHEBI 9108
CH$LINK: KEGG C10391
CH$LINK: PUBCHEM CID:5281750
CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-N
CH$LINK: CHEMSPIDER 4445064
CH$LINK: COMPTOX DTXSID8026016

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 2.030 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 334.1649
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$SPLASH: splash10-001i-0109000000-f2d1d62e9ee6183dfd72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.65
  93.0698 C7H9+ 1 93.0699 -1.04
  94.0651 C6H8N+ 1 94.0651 0.05
  96.0808 C6H10N+ 1 96.0808 0.74
  103.0541 C8H7+ 1 103.0542 -1.19
  105.0701 C8H9+ 1 105.0699 1.96
  108.0811 C7H10N+ 1 108.0808 2.72
  109.0649 C7H9O+ 1 109.0648 0.66
  118.0652 C8H8N+ 1 118.0651 0.78
  120.0808 C8H10N+ 1 120.0808 0.08
  122.0965 C8H12N+ 1 122.0964 0.33
  123.0801 C8H11O+ 1 123.0804 -2.41
  138.0914 C8H12NO+ 1 138.0913 0.08
  151.0755 C9H11O2+ 1 151.0754 0.7
  288.1594 C17H22NO3+ 1 288.1594 -0.13
  290.1756 C17H24NO3+ 1 290.1751 1.89
  306.17 C17H24NO4+ 1 306.17 0.04
  334.1649 C18H24NO5+ 1 334.1649 -0.09
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0543 1422.1 2
  93.0698 3140.4 6
  94.0651 11632.8 23
  96.0808 1867.3 3
  103.0541 1478 3
  105.0701 1290.4 2
  108.0811 1887.4 3
  109.0649 2582.1 5
  118.0652 1158.6 2
  120.0808 43905 89
  122.0965 7977.7 16
  123.0801 2148.2 4
  138.0914 32871.2 66
  151.0755 4668.6 9
  288.1594 2217.6 4
  290.1756 2625.8 5
  306.17 31294.5 63
  334.1649 490812.9 999
//