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MassBank Record: MSBNK-NaToxAq-NA003064

Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA003064
RECORD_TITLE: Jacobine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-00di-3900000000-f9ea91aef8f63dd07ba9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.56
  68.0494 C4H6N+ 1 68.0495 -1.58
  69.0698 C5H9+ 1 69.0699 -1.14
  77.0385 C6H5+ 1 77.0386 -0.42
  79.0542 C6H7+ 1 79.0542 0.12
  80.0495 C5H6N+ 1 80.0495 0.41
  81.0573 C5H7N+ 1 81.0573 -0.01
  81.0699 C6H9+ 1 81.0699 0.42
  82.0652 C5H8N+ 1 82.0651 0.88
  84.0445 C4H6NO+ 1 84.0444 1.15
  86.0601 C4H8NO+ 1 86.06 1.11
  91.0543 C7H7+ 1 91.0542 0.45
  92.0494 C6H6N+ 1 92.0495 -0.53
  93.0573 C6H7N+ 1 93.0573 0.28
  93.0699 C7H9+ 1 93.0699 0.08
  94.0651 C6H8N+ 1 94.0651 -0.4
  95.0491 C6H7O+ 1 95.0491 -0.1
  95.073 C6H9N+ 1 95.073 0
  96.0443 C5H6NO+ 1 96.0444 -0.64
  96.0809 C6H10N+ 1 96.0808 0.78
  97.0648 C6H9O+ 1 97.0648 -0.02
  98.0599 C5H8NO+ 1 98.06 -1.08
  103.0542 C8H7+ 1 103.0542 -0.17
  105.0698 C8H9+ 1 105.0699 -0.52
  106.0651 C7H8N+ 1 106.0651 0.17
  108.0808 C7H10N+ 1 108.0808 0.03
  109.0886 C7H11N+ 1 109.0886 -0.45
  110.06 C6H8NO+ 1 110.06 -0.36
  110.0964 C7H12N+ 1 110.0964 0.12
  111.068 C6H9NO+ 1 111.0679 1.44
  112.0754 C6H10NO+ 1 112.0757 -2.45
  113.0597 C6H9O2+ 1 113.0597 -0.27
  118.0651 C8H8N+ 1 118.0651 -0.08
  119.073 C8H9N+ 1 119.073 0.19
  120.0808 C8H10N+ 1 120.0808 0.01
  121.0886 C8H11N+ 1 121.0886 0.02
  122.0964 C8H12N+ 1 122.0964 -0.29
  124.0757 C7H10NO+ 1 124.0757 -0.14
  134.0968 C9H12N+ 1 134.0964 2.48
  136.0757 C8H10NO+ 1 136.0757 -0.18
  137.0835 C8H11NO+ 1 137.0835 0.15
  138.0913 C8H12NO+ 1 138.0913 -0.29
  139.0991 C8H13NO+ 1 139.0992 -0.19
  140.107 C8H14NO+ 1 140.107 0.13
  141.0544 C7H9O3+ 1 141.0546 -1.51
  146.0962 C10H12N+ 1 146.0964 -1.87
  148.0759 C9H10NO+ 1 148.0757 1.18
  150.0915 C9H12NO+ 1 150.0913 1.15
  152.107 C9H14NO+ 1 152.107 -0.09
  154.0864 C8H12NO2+ 1 154.0863 0.65
  156.1019 C8H14NO2+ 1 156.1019 0.24
  157.0865 C8H13O3+ 1 157.0859 3.57
  162.0915 C10H12NO+ 1 162.0913 0.71
  163.0991 C10H13NO+ 1 163.0992 -0.61
  174.1276 C12H16N+ 1 174.1277 -0.8
  190.1227 C12H16NO+ 1 190.1226 0.19
  192.0657 C10H10NO3+ 1 192.0655 0.68
  192.1023 C11H14NO2+ 1 192.1019 1.99
  218.1181 C13H16NO2+ 1 218.1176 2.59
  232.1335 C14H18NO2+ 1 232.1332 1.16
  268.1542 C14H22NO4+ 1 268.1543 -0.57
  278.1389 C15H20NO4+ 1 278.1387 0.63
  296.1494 C15H22NO5+ 1 296.1492 0.35
  368.1702 C18H26NO7+ 1 368.1704 -0.42
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  67.0541 4043.8 24
  68.0494 2806.8 16
  69.0698 1228.1 7
  77.0385 9621.4 58
  79.0542 8939.4 54
  80.0495 15209 92
  81.0573 2097 12
  81.0699 4119.2 24
  82.0652 4818.6 29
  84.0445 2204.6 13
  86.0601 1717.7 10
  91.0543 15603.1 94
  92.0494 2486.2 15
  93.0573 25789.8 156
  93.0699 12862 77
  94.0651 32719.3 198
  95.0491 3712.3 22
  95.073 29043.6 175
  96.0443 1872.2 11
  96.0809 6059.8 36
  97.0648 2445.2 14
  98.0599 2169.2 13
  103.0542 2270.6 13
  105.0698 2856.9 17
  106.0651 19014.9 115
  108.0808 11755.8 71
  109.0886 3602.2 21
  110.06 5078.4 30
  110.0964 3910.5 23
  111.068 2409 14
  112.0754 1831.3 11
  113.0597 17068.3 103
  118.0651 36586.9 221
  119.073 38917.3 235
  120.0808 164945.1 999
  121.0886 35232.7 213
  122.0964 27366 165
  124.0757 5615.4 34
  134.0968 2131.7 12
  136.0757 17489.2 105
  137.0835 2347.9 14
  138.0913 19027.1 115
  139.0991 15465.3 93
  140.107 3561.9 21
  141.0544 1163.5 7
  146.0962 1496.9 9
  148.0759 1563 9
  150.0915 1170.7 7
  152.107 2281.3 13
  154.0864 5020.1 30
  156.1019 9824.6 59
  157.0865 1480.4 8
  162.0915 6849.5 41
  163.0991 4165.9 25
  174.1276 3535.8 21
  190.1227 11867.3 71
  192.0657 4417.6 26
  192.1023 2095.6 12
  218.1181 1019.9 6
  232.1335 3453.7 20
  268.1542 5466.3 33
  278.1389 4177 25
  296.1494 39833 241
  368.1702 5919.5 35
//

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