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MassBank Record: MSBNK-NaToxAq-NA003431

Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA003431
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 95%; 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 2257

CH$NAME: Jacobine N-oxide
CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethyl-14-oxidospiro[2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-4,2`-oxirane]-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO7
CH$EXACT_MASS: 367.1631
CH$SMILES: C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-]
CH$IUPAC: InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1
CH$LINK: CHEBI 136451
CH$LINK: PUBCHEM CID:132282048
CH$LINK: INCHIKEY NKRQJWQYBNTAEV-SAJQNFQWSA-N
CH$LINK: CHEMSPIDER 76962848

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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 1.286 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 368.1704
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$SPLASH: splash10-006x-8900000000-93392e55577a14429e4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.85
  67.0416 C4H5N+ 1 67.0417 -1.11
  67.0542 C5H7+ 1 67.0542 -0.47
  68.0493 C4H6N+ 1 68.0495 -1.88
  69.0699 C5H9+ 1 69.0699 0.1
  77.0386 C6H5+ 1 77.0386 0.51
  79.0543 C6H7+ 1 79.0542 0.71
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0333 C5H5O+ 1 81.0335 -2.11
  81.0573 C5H7N+ 1 81.0573 0.36
  81.07 C6H9+ 1 81.0699 1.92
  82.0652 C5H8N+ 1 82.0651 1.04
  86.06 C4H8NO+ 1 86.06 -0.23
  91.0542 C7H7+ 1 91.0542 0.21
  92.0495 C6H6N+ 1 92.0495 0.55
  93.0573 C6H7N+ 1 93.0573 0.45
  93.0698 C7H9+ 1 93.0699 -0.57
  94.0651 C6H8N+ 1 94.0651 0.11
  95.0492 C6H7O+ 1 95.0491 0.57
  95.073 C6H9N+ 1 95.073 0.18
  95.0857 C7H11+ 1 95.0855 1.52
  96.0808 C6H10N+ 1 96.0808 0.58
  97.0647 C6H9O+ 1 97.0648 -0.77
  103.054 C8H7+ 1 103.0542 -2.11
  105.0697 C8H9+ 1 105.0699 -1.76
  106.0651 C7H8N+ 1 106.0651 -0.13
  107.073 C7H9N+ 1 107.073 0.87
  108.0808 C7H10N+ 1 108.0808 0.17
  109.0651 C7H9O+ 1 109.0648 3.1
  110.0601 C6H8NO+ 1 110.06 0.75
  117.0573 C8H7N+ 1 117.0573 -0.17
  118.0652 C8H8N+ 1 118.0651 0.35
  119.073 C8H9N+ 1 119.073 0.36
  120.0808 C8H10N+ 1 120.0808 0.43
  121.0885 C8H11N+ 1 121.0886 -0.7
  122.0964 C8H12N+ 1 122.0964 -0.24
  124.0758 C7H10NO+ 1 124.0757 0.83
  134.0961 C9H12N+ 1 134.0964 -2.39
  136.0757 C8H10NO+ 1 136.0757 -0.16
  138.091 C8H12NO+ 1 138.0913 -2.48
  162.0918 C10H12NO+ 1 162.0913 2.89
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  65.0385 1448.5 16
  67.0416 2062.6 22
  67.0542 4197.8 46
  68.0493 2496.3 27
  69.0699 2500.5 27
  77.0386 10752.8 119
  79.0543 9077 101
  80.0495 18668.9 207
  81.0333 1000.6 11
  81.0573 2048.9 22
  81.07 1823 20
  82.0652 1928.8 21
  86.06 1516.6 16
  91.0542 18829.8 209
  92.0495 5266.8 58
  93.0573 27747.2 309
  93.0698 4496.5 50
  94.0651 44103.6 491
  95.0492 2965.2 33
  95.073 4308.5 47
  95.0857 1300.7 14
  96.0808 2736.2 30
  97.0647 1406.3 15
  103.054 2538.6 28
  105.0697 1977.7 22
  106.0651 13835.2 154
  107.073 1406.6 15
  108.0808 8333.7 92
  109.0651 1082 12
  110.0601 2214.1 24
  117.0573 3286 36
  118.0652 30907 344
  119.073 10683.3 118
  120.0808 89700.5 999
  121.0885 3704.1 41
  122.0964 4762.3 53
  124.0758 2184.9 24
  134.0961 1387.4 15
  136.0757 4084.8 45
  138.091 2150.5 23
  162.0918 2692 29
//

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