ACCESSION: MSBNK-NaToxAq-NA003582
RECORD_TITLE: Seneciphylline; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 2.026 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$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$SPLASH: splash10-000x-9300000000-184e793d233b1dc28568
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.32
  67.0416 C4H5N+ 1 67.0417 -1.22
  67.0542 C5H7+ 1 67.0542 -0.58
  68.0494 C4H6N+ 1 68.0495 -0.98
  77.0385 C6H5+ 1 77.0386 -0.38
  79.0543 C6H7+ 1 79.0542 0.33
  80.0495 C5H6N+ 1 80.0495 0.03
  81.0573 C5H7N+ 1 81.0573 0.07
  81.0699 C6H9+ 1 81.0699 0.6
  82.0651 C5H8N+ 1 82.0651 0.29
  91.0542 C7H7+ 1 91.0542 0.21
  92.0496 C6H6N+ 1 92.0495 1.21
  93.0573 C6H7N+ 1 93.0573 0.36
  93.0699 C7H9+ 1 93.0699 0.42
  94.0651 C6H8N+ 1 94.0651 0.03
  95.0492 C6H7O+ 1 95.0491 0.65
  95.0728 C6H9N+ 1 95.073 -1.26
  95.0854 C7H11+ 1 95.0855 -1.37
  96.0808 C6H10N+ 1 96.0808 0.11
  103.0543 C8H7+ 1 103.0542 0.34
  105.0572 C7H7N+ 1 105.0573 -0.87
  105.0698 C8H9+ 1 105.0699 -0.46
  106.0651 C7H8N+ 1 106.0651 -0.2
  107.0731 C7H9N+ 1 107.073 1.66
  108.0808 C7H10N+ 1 108.0808 0.31
  109.065 C7H9O+ 1 109.0648 1.49
  110.0965 C7H12N+ 1 110.0964 0.39
  118.0652 C8H8N+ 1 118.0651 0.29
  119.0735 C8H9N+ 1 119.073 4.91
  120.0808 C8H10N+ 1 120.0808 0.18
  138.0916 C8H12NO+ 1 138.0913 1.83
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0386 2951.2 81
  67.0416 2545.3 70
  67.0542 19816.2 545
  68.0494 6191.7 170
  77.0385 8635.3 237
  79.0543 11877.9 326
  80.0495 16981 467
  81.0573 5345.8 147
  81.0699 9348.3 257
  82.0651 10812.1 297
  91.0542 23507.8 646
  92.0496 2915.3 80
  93.0573 5195.8 142
  93.0699 5622.1 154
  94.0651 36300.9 999
  95.0492 1882.6 51
  95.0728 1887.1 51
  95.0854 3435.4 94
  96.0808 7323.8 201
  103.0543 6080.5 167
  105.0572 3577.1 98
  105.0698 5706.1 157
  106.0651 6416.4 176
  107.0731 2996.7 82
  108.0808 9437.6 259
  109.065 5763.1 158
  110.0965 2372 65
  118.0652 6316.2 173
  119.0735 1752.7 48
  120.0808 15388.2 423
  138.0916 1968.3 54
//