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MassBank Record: MSBNK-NaToxAq-NA003416

Jacobine; 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-NA003416
RECORD_TITLE: Jacobine; 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 2254

CH$NAME: Jacobine
CH$NAME: (1R,3`S,4S,6R,7R,17R)-7-hydroxy-3`,6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2`-oxirane]-3,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H25NO6
CH$EXACT_MASS: 351.1682
CH$SMILES: C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
CH$IUPAC: InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
CH$LINK: CAS 471-14-7
CH$LINK: CHEBI 6080
CH$LINK: KEGG C10339
CH$LINK: PUBCHEM CID:442741
CH$LINK: INCHIKEY IAPHXJRHXBQDQJ-WKMWQDDRSA-N
CH$LINK: CHEMSPIDER 391085

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

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-00dl-9500000000-a76b4ae4889f35fbdaf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.81
  68.0494 C4H6N+ 1 68.0495 -1.76
  69.0333 C4H5O+ 1 69.0335 -3.32
  69.0699 C5H9+ 1 69.0699 0.21
  70.0651 C4H8N+ 1 70.0651 -0.2
  71.049 C4H7O+ 1 71.0491 -1.3
  77.0385 C6H5+ 1 77.0386 -0.38
  79.0543 C6H7+ 1 79.0542 0.33
  80.0495 C5H6N+ 1 80.0495 -0.07
  81.0572 C5H7N+ 1 81.0573 -0.68
  81.07 C6H9+ 1 81.0699 0.98
  82.0651 C5H8N+ 1 82.0651 0.2
  85.0651 C5H9O+ 1 85.0648 3.52
  91.0542 C7H7+ 1 91.0542 -0.04
  92.0493 C6H6N+ 1 92.0495 -1.44
  93.0571 C6H7N+ 1 93.0573 -1.77
  93.0699 C7H9+ 1 93.0699 -0.24
  94.0651 C6H8N+ 1 94.0651 0.11
  95.049 C6H7O+ 1 95.0491 -1.28
  95.0728 C6H9N+ 1 95.073 -1.34
  95.0857 C7H11+ 1 95.0855 2
  96.0805 C6H10N+ 1 96.0808 -2.83
  103.0543 C8H7+ 1 103.0542 0.34
  105.07 C8H9+ 1 105.0699 0.78
  106.0652 C7H8N+ 1 106.0651 0.66
  107.073 C7H9N+ 1 107.073 0.16
  108.0807 C7H10N+ 1 108.0808 -0.68
  109.065 C7H9O+ 1 109.0648 2.05
  109.0885 C7H11N+ 1 109.0886 -0.52
  109.1011 C8H13+ 1 109.1012 -0.9
  110.0602 C6H8NO+ 1 110.06 1.16
  110.0964 C7H12N+ 1 110.0964 -0.44
  113.0596 C6H9O2+ 1 113.0597 -0.81
  118.0651 C8H8N+ 1 118.0651 -0.16
  119.0728 C8H9N+ 1 119.073 -1.11
  120.0808 C8H10N+ 1 120.0808 0.3
  122.0964 C8H12N+ 1 122.0964 0.13
  132.081 C9H10N+ 1 132.0808 2.07
  134.0967 C9H12N+ 1 134.0964 2.39
  140.1071 C8H14NO+ 1 140.107 0.59
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  67.0542 8455.5 348
  68.0494 2698.6 111
  69.0333 2535.5 104
  69.0699 2068.4 85
  70.0651 11149.7 460
  71.049 1371.4 56
  77.0385 7746.5 319
  79.0543 10443.8 431
  80.0495 13546.5 559
  81.0572 1857.3 76
  81.07 2997.3 123
  82.0651 5552.1 229
  85.0651 1005.3 41
  91.0542 14981 618
  92.0493 1356.4 55
  93.0571 3036.2 125
  93.0699 6296.7 259
  94.0651 16223.7 669
  95.049 4811.9 198
  95.0728 1367 56
  95.0857 3201.4 132
  96.0805 2064.8 85
  103.0543 3718.9 153
  105.07 4610.5 190
  106.0652 6223.2 256
  107.073 4827.8 199
  108.0807 4745.7 195
  109.065 1376.4 56
  109.0885 1342.2 55
  109.1011 1553.2 64
  110.0602 1885.8 77
  110.0964 4266.8 176
  113.0596 4145.2 171
  118.0651 3666.5 151
  119.0728 1337.6 55
  120.0808 24205.1 999
  122.0964 7299.5 301
  132.081 1725 71
  134.0967 1271.8 52
  140.1071 3456.6 142
//

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