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MassBank Record: MSBNK-NaToxAq-NA003594

Senecionine N-oxide; 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-NA003594
RECORD_TITLE: Senecionine N-oxide; 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 2301

CH$NAME: Senecionine N-oxide
CH$NAME: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.1682
CH$SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
CH$IUPAC: InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
CH$LINK: CAS 13354-33-1
CH$LINK: CHEBI 52070
CH$LINK: KEGG C15612
CH$LINK: PUBCHEM CID:5380876
CH$LINK: INCHIKEY PLGBHVNNYDZWGZ-GPUZEBNTSA-N
CH$LINK: CHEMSPIDER 21865984

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 5.367 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1755
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$SPLASH: splash10-0006-7900000000-48f161fda845142bfd25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.94
  66.0464 C5H6+ 1 66.0464 -0.13
  67.0416 C4H5N+ 1 67.0417 -1.11
  67.0542 C5H7+ 1 67.0542 -0.81
  68.0494 C4H6N+ 1 68.0495 -0.42
  77.0386 C6H5+ 1 77.0386 0.91
  79.0542 C6H7+ 1 79.0542 0.04
  80.0495 C5H6N+ 1 80.0495 0.03
  81.0337 C5H5O+ 1 81.0335 2.03
  81.0573 C5H7N+ 1 81.0573 0.26
  81.0699 C6H9+ 1 81.0699 -0.06
  82.0651 C5H8N+ 1 82.0651 -0.63
  83.049 C5H7O+ 1 83.0491 -1.54
  84.0446 C4H6NO+ 1 84.0444 2.18
  91.0542 C7H7+ 1 91.0542 0.05
  92.0495 C6H6N+ 1 92.0495 -0.03
  93.0573 C6H7N+ 1 93.0573 0.12
  94.0651 C6H8N+ 1 94.0651 -0.3
  95.0729 C6H9N+ 1 95.073 -0.38
  96.0444 C5H6NO+ 1 96.0444 0.43
  96.0808 C6H10N+ 1 96.0808 -0.05
  98.0601 C5H8NO+ 1 98.06 0.76
  105.0699 C8H9+ 1 105.0699 0.49
  106.0651 C7H8N+ 1 106.0651 -0.06
  107.073 C7H9N+ 1 107.073 0.66
  107.0855 C8H11+ 1 107.0855 -0.22
  108.0808 C7H10N+ 1 108.0808 -0.11
  109.0647 C7H9O+ 1 109.0648 -0.47
  109.0884 C7H11N+ 1 109.0886 -1.71
  109.1012 C8H13+ 1 109.1012 0.08
  110.06 C6H8NO+ 1 110.06 -0.43
  111.0678 C6H9NO+ 1 111.0679 -0.14
  112.0757 C6H10NO+ 1 112.0757 -0.2
  117.0574 C8H7N+ 1 117.0573 0.61
  118.0651 C8H8N+ 1 118.0651 -0.1
  119.0729 C8H9N+ 1 119.073 -0.02
  120.0808 C8H10N+ 1 120.0808 -0.2
  121.089 C8H11N+ 1 121.0886 2.96
  122.0964 C8H12N+ 1 122.0964 -0.37
  124.0757 C7H10NO+ 1 124.0757 -0.03
  125.0961 C8H13O+ 1 125.0961 0.32
  132.0805 C9H10N+ 1 132.0808 -2.21
  134.0961 C9H12N+ 1 134.0964 -2.17
  136.0757 C8H10NO+ 1 136.0757 -0.27
  137.0838 C8H11NO+ 1 137.0835 1.84
  138.0914 C8H12NO+ 1 138.0913 0.17
  139.0753 C8H11O2+ 1 139.0754 -0.34
  146.0961 C10H12N+ 1 146.0964 -2.37
  148.1122 C10H14N+ 1 148.1121 0.53
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0385 3850.5 19
  66.0464 1659.9 8
  67.0416 2424.7 12
  67.0542 8131.1 42
  68.0494 2419.5 12
  77.0386 1382.7 7
  79.0542 11554.7 59
  80.0495 30280.5 156
  81.0337 1570.3 8
  81.0573 4601.8 23
  81.0699 22006.3 113
  82.0651 4052.8 20
  83.049 4347.3 22
  84.0446 2447.1 12
  91.0542 14626.8 75
  92.0495 4720 24
  93.0573 88506 457
  94.0651 193376.8 999
  95.0729 18841.4 97
  96.0444 1641.7 8
  96.0808 5150.9 26
  98.0601 4535.7 23
  105.0699 1609.7 8
  106.0651 27060.5 139
  107.073 3442.6 17
  107.0855 10979.2 56
  108.0808 40890.1 211
  109.0647 4366.4 22
  109.0884 4513.5 23
  109.1012 1781 9
  110.06 4059.7 20
  111.0678 2761.4 14
  112.0757 4092.9 21
  117.0574 5829.6 30
  118.0651 87180.1 450
  119.0729 40351.1 208
  120.0808 112962.7 583
  121.089 1632.9 8
  122.0964 11561 59
  124.0757 2515.1 12
  125.0961 2738.1 14
  132.0805 1448 7
  134.0961 1296.3 6
  136.0757 129351.2 668
  137.0838 1775.6 9
  138.0914 17824.6 92
  139.0753 8022 41
  146.0961 2086.5 10
  148.1122 3460.3 17
//

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