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MassBank Record: MSBNK-NaToxAq-NA003052

Jacobine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA003052
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 1.038 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.1753
MS$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$SPLASH: splash10-00dl-7900000000-5a10cd929f4eca903802
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.63
  69.0333 C4H5O+ 1 69.0335 -2.24
  69.0699 C5H9+ 1 69.0699 -0.04
  70.0652 C4H8N+ 1 70.0651 0.44
  71.049 C4H7O+ 1 71.0491 -1.85
  77.0387 C6H5+ 1 77.0386 1.16
  79.0543 C6H7+ 1 79.0542 1.37
  80.0496 C5H6N+ 1 80.0495 0.98
  81.0575 C5H7N+ 1 81.0573 3
  81.0699 C6H9+ 1 81.0699 -0.05
  82.0651 C5H8N+ 1 82.0651 0.14
  85.065 C5H9O+ 1 85.0648 2.39
  91.0543 C7H7+ 1 91.0542 1.21
  93.07 C7H9+ 1 93.0699 0.98
  94.0652 C6H8N+ 1 94.0651 0.65
  95.0493 C6H7O+ 1 95.0491 1.42
  95.0731 C6H9N+ 1 95.073 1.44
  95.0854 C7H11+ 1 95.0855 -0.92
  96.0809 C6H10N+ 1 96.0808 0.86
  97.0649 C6H9O+ 1 97.0648 1
  103.0541 C8H7+ 1 103.0542 -1.28
  105.07 C8H9+ 1 105.0699 0.79
  106.0653 C7H8N+ 1 106.0651 1.53
  107.0731 C7H9N+ 1 107.073 1.03
  108.0809 C7H10N+ 1 108.0808 1.38
  109.0648 C7H9O+ 1 109.0648 -0.12
  109.1016 C8H13+ 1 109.1012 3.44
  110.0969 C7H12N+ 1 110.0964 3.93
  113.0598 C6H9O2+ 1 113.0597 0.94
  118.0653 C8H8N+ 1 118.0651 1.08
  119.0729 C8H9N+ 1 119.073 -0.45
  119.0857 C9H11+ 1 119.0855 1.45
  120.0808 C8H10N+ 1 120.0808 0.58
  121.0887 C8H11N+ 1 121.0886 0.52
  122.0965 C8H12N+ 1 122.0964 0.78
  123.0804 C8H11O+ 1 123.0804 -0.04
  123.1044 C8H13N+ 1 123.1043 1.02
  134.0964 C9H12N+ 1 134.0964 0.09
  137.0962 C9H13O+ 1 137.0961 0.69
  138.0915 C8H12NO+ 1 138.0913 0.92
  140.1071 C8H14NO+ 1 140.107 1.11
  155.1068 C9H15O2+ 1 155.1067 0.72
  162.0915 C10H12NO+ 1 162.0913 0.99
  165.0904 C10H13O2+ 1 165.091 -3.71
  234.1491 C14H20NO2+ 1 234.1489 1.02
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  67.0542 3867 122
  69.0333 1790.2 56
  69.0699 2349.9 74
  70.0652 8930.8 282
  71.049 1535.8 48
  77.0387 3963.6 125
  79.0543 9297.7 294
  80.0496 11680.7 369
  81.0575 1669.6 52
  81.0699 2300.4 72
  82.0651 3649.4 115
  85.065 1430.6 45
  91.0543 7696.9 243
  93.07 10960.7 346
  94.0652 13939.6 441
  95.0493 2420.3 76
  95.0731 1868.9 59
  95.0854 2170.1 68
  96.0809 2668.4 84
  97.0649 2113.4 66
  103.0541 2279.8 72
  105.07 6186.8 195
  106.0653 3977.1 125
  107.0731 4332.8 137
  108.0809 5495.4 173
  109.0648 2328 73
  109.1016 1569.3 49
  110.0969 2951.6 93
  113.0598 5979 189
  118.0653 2165.5 68
  119.0729 1075.1 34
  119.0857 1213.1 38
  120.0808 31575.1 999
  121.0887 1787.5 56
  122.0965 16904.5 534
  123.0804 1230.5 38
  123.1044 5253.9 166
  134.0964 1656.2 52
  137.0962 2971.7 94
  138.0915 2592.7 82
  140.1071 7590.5 240
  155.1068 8622.3 272
  162.0915 2388.2 75
  165.0904 1494.6 47
  234.1491 1486.8 47
//

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