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MassBank Record: MSBNK-NaToxAq-NA003068

Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA003068
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 1.283 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 368.1701
MS$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$SPLASH: splash10-00dl-5900000000-2ee62d62a5d6c0340d53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -1.08
  68.0495 C4H6N+ 1 68.0495 -0.12
  69.0697 C5H9+ 1 69.0699 -2.47
  77.0386 C6H5+ 1 77.0386 0.87
  79.0542 C6H7+ 1 79.0542 0.21
  80.0495 C5H6N+ 1 80.0495 0.5
  81.0334 C5H5O+ 1 81.0335 -1.16
  81.0575 C5H7N+ 1 81.0573 2.53
  81.0698 C6H9+ 1 81.0699 -1.17
  82.0653 C5H8N+ 1 82.0651 1.53
  91.0543 C7H7+ 1 91.0542 0.37
  92.0494 C6H6N+ 1 92.0495 -0.77
  93.0574 C6H7N+ 1 93.0573 0.6
  93.0699 C7H9+ 1 93.0699 -0.16
  94.0651 C6H8N+ 1 94.0651 0.17
  95.0491 C6H7O+ 1 95.0491 -0.18
  95.073 C6H9N+ 1 95.073 0.24
  96.0808 C6H10N+ 1 96.0808 0.7
  103.0541 C8H7+ 1 103.0542 -0.76
  105.0701 C8H9+ 1 105.0699 1.95
  106.0651 C7H8N+ 1 106.0651 0.17
  107.073 C7H9N+ 1 107.073 0.17
  108.0808 C7H10N+ 1 108.0808 0.32
  110.0598 C6H8NO+ 1 110.06 -2.44
  110.0969 C7H12N+ 1 110.0964 3.86
  113.0598 C6H9O2+ 1 113.0597 1.15
  117.0575 C8H7N+ 1 117.0573 1.47
  118.0651 C8H8N+ 1 118.0651 0.18
  119.073 C8H9N+ 1 119.073 0.38
  120.0808 C8H10N+ 1 120.0808 0.26
  121.0887 C8H11N+ 1 121.0886 0.46
  122.0964 C8H12N+ 1 122.0964 0.09
  124.076 C7H10NO+ 1 124.0757 2.14
  132.0808 C9H10N+ 1 132.0808 0.09
  134.0967 C9H12N+ 1 134.0964 2.03
  136.0758 C8H10NO+ 1 136.0757 0.6
  138.0914 C8H12NO+ 1 138.0913 0.59
  139.0995 C8H13NO+ 1 139.0992 2.22
  140.1072 C8H14NO+ 1 140.107 1.66
  148.0751 C9H10NO+ 1 148.0757 -3.77
  156.1021 C8H14NO2+ 1 156.1019 1.12
  162.0912 C10H12NO+ 1 162.0913 -0.7
  174.128 C12H16N+ 1 174.1277 1.48
  190.1225 C12H16NO+ 1 190.1226 -0.61
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0542 4208.5 44
  68.0495 2356.6 24
  69.0697 1365.9 14
  77.0386 6485.5 68
  79.0542 7007 73
  80.0495 12963.2 136
  81.0334 1267.7 13
  81.0575 1391.5 14
  81.0698 2096.6 22
  82.0653 2263.1 23
  91.0543 12896.9 135
  92.0494 2631.6 27
  93.0574 23186 243
  93.0699 5801.6 60
  94.0651 32671.2 343
  95.0491 3360.8 35
  95.073 9851.7 103
  96.0808 3432.2 36
  103.0541 1648.1 17
  105.0701 1670.1 17
  106.0651 13144.6 138
  107.073 2308 24
  108.0808 6800.4 71
  110.0598 2454.4 25
  110.0969 1379.6 14
  113.0598 4976.4 52
  117.0575 1250.2 13
  118.0651 21827.9 229
  119.073 16325.9 171
  120.0808 95071.8 999
  121.0887 8355.6 87
  122.0964 7757.5 81
  124.076 2135.3 22
  132.0808 1531.5 16
  134.0967 1776.4 18
  136.0758 6667 70
  138.0914 4774.7 50
  139.0995 1768.9 18
  140.1072 1093.5 11
  148.0751 1613.5 16
  156.1021 2674.8 28
  162.0912 4670.4 49
  174.128 1345.4 14
  190.1225 1121.8 11
//

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