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MassBank Record: MSBNK-NaToxAq-NA003429

Jacobine 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-NA003429
RECORD_TITLE: Jacobine 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 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$SPLASH: splash10-00dl-7900000000-a17c0428d119daf96bfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.5
  66.0462 C5H6+ 1 66.0464 -3.02
  67.0542 C5H7+ 1 67.0542 0.21
  68.0495 C4H6N+ 1 68.0495 0.25
  69.0699 C5H9+ 1 69.0699 0.54
  77.0386 C6H5+ 1 77.0386 0.81
  79.0543 C6H7+ 1 79.0542 1.1
  80.0495 C5H6N+ 1 80.0495 0.89
  81.0338 C5H5O+ 1 81.0335 4.01
  81.0573 C5H7N+ 1 81.0573 -0.49
  81.0699 C6H9+ 1 81.0699 0.79
  82.0651 C5H8N+ 1 82.0651 0.29
  83.049 C5H7O+ 1 83.0491 -1.63
  84.0447 C4H6NO+ 1 84.0444 3.54
  86.06 C4H8NO+ 1 86.06 -0.31
  91.0543 C7H7+ 1 91.0542 0.88
  92.0495 C6H6N+ 1 92.0495 0.47
  93.0574 C6H7N+ 1 93.0573 0.86
  93.07 C7H9+ 1 93.0699 1.64
  94.0652 C6H8N+ 1 94.0651 0.84
  95.0493 C6H7O+ 1 95.0491 1.29
  95.073 C6H9N+ 1 95.073 0.83
  95.0857 C7H11+ 1 95.0855 2.32
  96.0808 C6H10N+ 1 96.0808 0.42
  97.0648 C6H9O+ 1 97.0648 0.41
  98.0602 C5H8NO+ 1 98.06 1.92
  103.0542 C8H7+ 1 103.0542 0.12
  105.0699 C8H9+ 1 105.0699 0.34
  106.0652 C7H8N+ 1 106.0651 0.95
  107.073 C7H9N+ 1 107.073 0.73
  108.0809 C7H10N+ 1 108.0808 1.09
  110.0602 C6H8NO+ 1 110.06 1.03
  113.0597 C6H9O2+ 1 113.0597 -0.14
  117.0575 C8H7N+ 1 117.0573 1.65
  118.0652 C8H8N+ 1 118.0651 0.68
  119.073 C8H9N+ 1 119.073 0.68
  120.0809 C8H10N+ 1 120.0808 0.88
  121.0887 C8H11N+ 1 121.0886 0.5
  122.0965 C8H12N+ 1 122.0964 0.76
  124.0759 C7H10NO+ 1 124.0757 2.06
  134.0601 C8H8NO+ 1 134.06 0.29
  134.0971 C9H12N+ 1 134.0964 4.89
  136.0759 C8H10NO+ 1 136.0757 1.52
  138.0914 C8H12NO+ 1 138.0913 0.72
  148.0757 C9H10NO+ 1 148.0757 0.08
  156.1019 C8H14NO2+ 1 156.1019 -0.03
  162.0917 C10H12NO+ 1 162.0913 1.94
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  65.0385 1625.6 11
  66.0462 1183.8 8
  67.0542 5975.2 43
  68.0495 2767.7 20
  69.0699 2525.4 18
  77.0386 14296.3 104
  79.0543 11341.3 82
  80.0495 20345.8 148
  81.0338 1192.5 8
  81.0573 3083.9 22
  81.0699 4013.8 29
  82.0651 2401 17
  83.049 1304.2 9
  84.0447 1397.6 10
  86.06 1383.9 10
  91.0543 24392.6 177
  92.0495 4048.3 29
  93.0574 37282.4 271
  93.07 7326.7 53
  94.0652 59247.8 431
  95.0493 4683.7 34
  95.073 12499.4 90
  95.0857 2216.5 16
  96.0808 4070.1 29
  97.0648 2032.8 14
  98.0602 1047.8 7
  103.0542 2164.1 15
  105.0699 2040.4 14
  106.0652 24136 175
  107.073 2278.4 16
  108.0809 9579.1 69
  110.0602 3201.1 23
  113.0597 5776.3 42
  117.0575 2559.5 18
  118.0652 36643.3 266
  119.073 19514.7 142
  120.0809 137273.7 999
  121.0887 7635 55
  122.0965 10141.2 73
  124.0759 4855.5 35
  134.0601 1649 12
  134.0971 1768 12
  136.0759 9522.3 69
  138.0914 4299.2 31
  148.0757 2002.4 14
  156.1019 2670.4 19
  162.0917 6293.1 45
//

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