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MassBank Record: MSBNK-NaToxAq-NA003579

Seneciphylline; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA003579
RECORD_TITLE: Seneciphylline; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0006-9500000000-d339b8a4b527fa0573be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.32
  67.0416 C4H5N+ 1 67.0417 -0.77
  67.0542 C5H7+ 1 67.0542 -0.01
  68.0495 C4H6N+ 1 68.0495 -0.19
  77.0387 C6H5+ 1 77.0386 1.3
  79.0543 C6H7+ 1 79.0542 0.52
  80.0495 C5H6N+ 1 80.0495 0.89
  81.0573 C5H7N+ 1 81.0573 0.54
  81.0699 C6H9+ 1 81.0699 0.13
  82.0652 C5H8N+ 1 82.0651 0.67
  84.0443 C4H6NO+ 1 84.0444 -0.9
  91.0543 C7H7+ 1 91.0542 0.55
  92.0493 C6H6N+ 1 92.0495 -1.44
  93.0573 C6H7N+ 1 93.0573 0.36
  93.0699 C7H9+ 1 93.0699 0.5
  94.0652 C6H8N+ 1 94.0651 0.59
  95.0493 C6H7O+ 1 95.0491 1.61
  95.073 C6H9N+ 1 95.073 0.66
  95.0855 C7H11+ 1 95.0855 -0.73
  96.0808 C6H10N+ 1 96.0808 0.5
  103.0542 C8H7+ 1 103.0542 0.12
  105.0571 C7H7N+ 1 105.0573 -1.59
  105.07 C8H9+ 1 105.0699 1.14
  106.0652 C7H8N+ 1 106.0651 0.88
  107.0731 C7H9N+ 1 107.073 1.09
  108.0808 C7H10N+ 1 108.0808 0.67
  109.0649 C7H9O+ 1 109.0648 0.65
  110.0603 C6H8NO+ 1 110.06 2.55
  110.0964 C7H12N+ 1 110.0964 -0.51
  112.0759 C6H10NO+ 1 112.0757 1.77
  118.0652 C8H8N+ 1 118.0651 0.87
  119.073 C8H9N+ 1 119.073 0.04
  120.0808 C8H10N+ 1 120.0808 0.49
  122.0963 C8H12N+ 1 122.0964 -0.68
  123.0807 C8H11O+ 1 123.0804 1.8
  138.0914 C8H12NO+ 1 138.0913 0.72
  156.1017 C8H14NO2+ 1 156.1019 -1.2
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0386 2066.4 37
  67.0416 2127.7 38
  67.0542 21127.1 378
  68.0495 8963.6 160
  77.0387 8008.7 143
  79.0543 12860.7 230
  80.0495 20050.5 359
  81.0573 6598 118
  81.0699 10867.3 194
  82.0652 11405.9 204
  84.0443 2008.9 36
  91.0543 25145.3 450
  92.0493 3415 61
  93.0573 4478.9 80
  93.0699 14273.8 255
  94.0652 55713.4 999
  95.0493 1700.5 30
  95.073 2739.2 49
  95.0855 5407.5 96
  96.0808 16349.8 293
  103.0542 8375.5 150
  105.0571 1644.2 29
  105.07 9406.8 168
  106.0652 5183.3 92
  107.0731 4493.1 80
  108.0808 14594.3 261
  109.0649 13588.3 243
  110.0603 2228.4 39
  110.0964 6486.4 116
  112.0759 1297 23
  118.0652 8882.4 159
  119.073 2391.2 42
  120.0808 31090.4 557
  122.0963 5027.5 90
  123.0807 3018.6 54
  138.0914 14233.3 255
  156.1017 1788.4 32
//

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