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MassBank Record: MSBNK-NaToxAq-NA003414

Jacobine; 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-NA003414
RECORD_TITLE: Jacobine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 1.041 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$SPLASH: splash10-00dl-9800000000-a14e962f9d857f014351
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.58
  68.0494 C4H6N+ 1 68.0495 -1.54
  69.0335 C4H5O+ 1 69.0335 -0.22
  69.0699 C5H9+ 1 69.0699 0.54
  70.0651 C4H8N+ 1 70.0651 -0.31
  71.0491 C4H7O+ 1 71.0491 -0.45
  77.0386 C6H5+ 1 77.0386 0.51
  79.0543 C6H7+ 1 79.0542 0.33
  80.0495 C5H6N+ 1 80.0495 0.13
  81.0574 C5H7N+ 1 81.0573 0.92
  81.0699 C6H9+ 1 81.0699 -0.15
  82.0651 C5H8N+ 1 82.0651 -0.08
  85.0648 C5H9O+ 1 85.0648 -0.34
  91.0542 C7H7+ 1 91.0542 -0.04
  92.0495 C6H6N+ 1 92.0495 -0.03
  93.0574 C6H7N+ 1 93.0573 0.61
  93.0699 C7H9+ 1 93.0699 -0.24
  94.0651 C6H8N+ 1 94.0651 -0.05
  95.0492 C6H7O+ 1 95.0491 0.16
  95.0729 C6H9N+ 1 95.073 -0.78
  95.0854 C7H11+ 1 95.0855 -0.81
  96.0807 C6H10N+ 1 96.0808 -0.77
  97.0648 C6H9O+ 1 97.0648 -0.3
  103.0542 C8H7+ 1 103.0542 -0.03
  105.0571 C7H7N+ 1 105.0573 -1.88
  105.0699 C8H9+ 1 105.0699 0.05
  106.0651 C7H8N+ 1 106.0651 0.23
  107.073 C7H9N+ 1 107.073 0.02
  108.0808 C7H10N+ 1 108.0808 0.1
  109.0648 C7H9O+ 1 109.0648 0.37
  109.0891 C7H11N+ 1 109.0886 4.37
  109.1012 C8H13+ 1 109.1012 0.57
  110.0598 C6H8NO+ 1 110.06 -2.03
  110.0964 C7H12N+ 1 110.0964 0.05
  111.0806 C7H11O+ 1 111.0804 1.82
  113.0598 C6H9O2+ 1 113.0597 0.4
  118.0651 C8H8N+ 1 118.0651 -0.49
  119.0729 C8H9N+ 1 119.073 -0.09
  119.0857 C9H11+ 1 119.0855 1.3
  120.0808 C8H10N+ 1 120.0808 0.11
  121.0886 C8H11N+ 1 121.0886 0.37
  122.0964 C8H12N+ 1 122.0964 0.01
  123.1043 C8H13N+ 1 123.1043 0.14
  132.0807 C9H10N+ 1 132.0808 -0.59
  134.0964 C9H12N+ 1 134.0964 0.11
  137.0963 C9H13O+ 1 137.0961 1.6
  138.0915 C8H12NO+ 1 138.0913 1.16
  140.1071 C8H14NO+ 1 140.107 0.48
  144.0809 C10H10N+ 1 144.0808 1.11
  146.0964 C10H12N+ 1 146.0964 -0.49
  155.1068 C9H15O2+ 1 155.1067 0.84
  162.0914 C10H12NO+ 1 162.0913 0.16
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  67.0542 14238.8 228
  68.0494 4746.2 76
  69.0335 6884.9 110
  69.0699 3550.9 56
  70.0651 23486.8 376
  71.0491 3911 62
  77.0386 14599.7 233
  79.0543 23462.8 375
  80.0495 27549.9 441
  81.0574 4043.1 64
  81.0699 7786.5 124
  82.0651 12498.8 200
  85.0648 2277.3 36
  91.0542 25856.8 414
  92.0495 1825.2 29
  93.0574 3165.4 50
  93.0699 21977.6 352
  94.0651 36745.6 588
  95.0492 9025.9 144
  95.0729 4736.3 75
  95.0854 6763 108
  96.0807 6594.7 105
  97.0648 4079.1 65
  103.0542 7586 121
  105.0571 1176.1 18
  105.0699 12877.5 206
  106.0651 8957.4 143
  107.073 11352.9 181
  108.0808 12757.2 204
  109.0648 4126.4 66
  109.0891 1163.2 18
  109.1012 3991.3 63
  110.0598 2156.9 34
  110.0964 8391 134
  111.0806 2739.7 43
  113.0598 11501.7 184
  118.0651 6694.3 107
  119.0729 3314.1 53
  119.0857 3337.2 53
  120.0808 62347 999
  121.0886 3143.3 50
  122.0964 24558.9 393
  123.1043 6167.3 98
  132.0807 2957.7 47
  134.0964 5801 92
  137.0963 4269.7 68
  138.0915 4791.1 76
  140.1071 13631.6 218
  144.0809 1931.9 30
  146.0964 2443.9 39
  155.1068 6324.7 101
  162.0914 2037.9 32
//

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