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MassBank Record: MSBNK-NaToxAq-NA003051

Jacobine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+

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

ACCESSION: MSBNK-NaToxAq-NA003051
RECORD_TITLE: Jacobine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-00dl-5900000000-e075146eaa26422b61d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.51
  68.0495 C4H6N+ 1 68.0495 -0.12
  69.0335 C4H5O+ 1 69.0335 0.64
  69.0699 C5H9+ 1 69.0699 0.29
  70.0651 C4H8N+ 1 70.0651 -0.32
  71.0491 C4H7O+ 1 71.0491 -0.24
  77.0387 C6H5+ 1 77.0386 0.97
  79.0542 C6H7+ 1 79.0542 0.02
  80.0495 C5H6N+ 1 80.0495 0.22
  81.0573 C5H7N+ 1 81.0573 -0.39
  81.0699 C6H9+ 1 81.0699 0.42
  82.0652 C5H8N+ 1 82.0651 0.42
  85.0649 C5H9O+ 1 85.0648 0.87
  91.0542 C7H7+ 1 91.0542 0.03
  93.07 C7H9+ 1 93.0699 0.82
  94.0651 C6H8N+ 1 94.0651 -0.08
  95.0493 C6H7O+ 1 95.0491 1.74
  95.073 C6H9N+ 1 95.073 0.24
  95.0856 C7H11+ 1 95.0855 0.69
  96.0809 C6H10N+ 1 96.0808 1.1
  97.0646 C6H9O+ 1 97.0648 -2.07
  103.0543 C8H7+ 1 103.0542 0.87
  105.0699 C8H9+ 1 105.0699 0.28
  106.0653 C7H8N+ 1 106.0651 1.17
  107.073 C7H9N+ 1 107.073 0.1
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0648 C7H9O+ 1 109.0648 0.23
  109.1011 C8H13+ 1 109.1012 -1.11
  110.06 C6H8NO+ 1 110.06 -0.64
  110.0965 C7H12N+ 1 110.0964 0.46
  113.0597 C6H9O2+ 1 113.0597 -0.41
  118.0654 C8H8N+ 1 118.0651 1.92
  119.0732 C8H9N+ 1 119.073 1.98
  119.0856 C9H11+ 1 119.0855 0.81
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0887 C8H11N+ 1 121.0886 0.52
  122.0964 C8H12N+ 1 122.0964 -0.04
  123.081 C8H11O+ 1 123.0804 4.79
  123.1042 C8H13N+ 1 123.1043 -0.34
  132.0803 C9H10N+ 1 132.0808 -3.83
  134.0965 C9H12N+ 1 134.0964 0.43
  136.0756 C8H10NO+ 1 136.0757 -0.74
  137.096 C9H13O+ 1 137.0961 -0.76
  138.0914 C8H12NO+ 1 138.0913 0.26
  139.1119 C9H15O+ 1 139.1117 1.22
  140.1071 C8H14NO+ 1 140.107 0.79
  144.0809 C10H10N+ 1 144.0808 0.76
  146.0963 C10H12N+ 1 146.0964 -1.04
  148.0754 C9H10NO+ 1 148.0757 -1.71
  148.1125 C10H14N+ 1 148.1121 2.98
  149.083 C9H11NO+ 1 149.0835 -3.44
  155.1067 C9H15O2+ 1 155.1067 0.23
  162.0915 C10H12NO+ 1 162.0913 1.28
  165.0918 C10H13O2+ 1 165.091 4.98
  174.1281 C12H16N+ 1 174.1277 2.27
  234.1484 C14H20NO2+ 1 234.1489 -2.1
  280.1545 C15H22NO4+ 1 280.1543 0.42
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  67.0542 4696.5 81
  68.0495 3651.7 63
  69.0335 3031.1 52
  69.0699 2238.5 39
  70.0651 17479.5 304
  71.0491 3200 55
  77.0387 5021.7 87
  79.0542 14299.6 249
  80.0495 17074.7 297
  81.0573 2134.2 37
  81.0699 3858 67
  82.0652 6209.5 108
  85.0649 1745.5 30
  91.0542 12300.5 214
  93.07 16390.7 285
  94.0651 19723.3 343
  95.0493 4571.7 79
  95.073 3800.9 66
  95.0856 6846.2 119
  96.0809 4489.8 78
  97.0646 3944 68
  103.0543 4115.2 71
  105.0699 10821.8 188
  106.0653 4003.4 69
  107.073 6948.8 121
  108.0808 10048.5 175
  109.0648 2759.2 48
  109.1011 2053.2 35
  110.06 1357.2 23
  110.0965 3571.4 62
  113.0597 11786.6 205
  118.0654 3009.3 52
  119.0732 2682.4 46
  119.0856 1709.1 29
  120.0808 57334.6 999
  121.0887 3706.7 64
  122.0964 34686.5 604
  123.081 1833.4 31
  123.1042 12284.7 214
  132.0803 1065.5 18
  134.0965 3427.7 59
  136.0756 1503.9 26
  137.096 5234.2 91
  138.0914 7895.3 137
  139.1119 1186.2 20
  140.1071 13495.4 235
  144.0809 1245.6 21
  146.0963 1670.9 29
  148.0754 2410.1 41
  148.1125 1349 23
  149.083 1020 17
  155.1067 23727.9 413
  162.0915 5399.6 94
  165.0918 2390.7 41
  174.1281 1297.6 22
  234.1484 2913.7 50
  280.1545 2262.3 39
//

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