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MassBank Record: MSBNK-NaToxAq-NA003049

Jacobine; 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-NA003049
RECORD_TITLE: Jacobine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 1.038 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$SPLASH: splash10-00di-3900000000-79495a40bfbcb109eb62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.17
  68.0495 C4H6N+ 1 68.0495 0.89
  69.0335 C4H5O+ 1 69.0335 -0.14
  69.07 C5H9+ 1 69.0699 1.06
  70.0651 C4H8N+ 1 70.0651 0.11
  71.0491 C4H7O+ 1 71.0491 -0.02
  77.0386 C6H5+ 1 77.0386 0.37
  79.0543 C6H7+ 1 79.0542 0.79
  80.0496 C5H6N+ 1 80.0495 0.98
  81.0699 C6H9+ 1 81.0699 -0.14
  82.0652 C5H8N+ 1 82.0651 0.69
  85.065 C5H9O+ 1 85.0648 2.75
  87.0441 C4H7O2+ 1 87.0441 0.51
  91.0543 C7H7+ 1 91.0542 0.7
  93.07 C7H9+ 1 93.0699 0.82
  94.0652 C6H8N+ 1 94.0651 0.65
  95.049 C6H7O+ 1 95.0491 -1.07
  95.073 C6H9N+ 1 95.073 0
  95.0855 C7H11+ 1 95.0855 -0.28
  96.0808 C6H10N+ 1 96.0808 0.54
  97.0648 C6H9O+ 1 97.0648 0.37
  103.0542 C8H7+ 1 103.0542 0.2
  105.0699 C8H9+ 1 105.0699 0.65
  106.0653 C7H8N+ 1 106.0651 1.39
  107.0731 C7H9N+ 1 107.073 1.31
  108.0808 C7H10N+ 1 108.0808 0.46
  109.0648 C7H9O+ 1 109.0648 0.23
  109.1012 C8H13+ 1 109.1012 0.08
  110.0601 C6H8NO+ 1 110.06 0.2
  110.0965 C7H12N+ 1 110.0964 0.26
  111.0805 C7H11O+ 1 111.0804 0.31
  113.0598 C6H9O2+ 1 113.0597 0.74
  115.0755 C6H11O2+ 1 115.0754 0.88
  118.0652 C8H8N+ 1 118.0651 0.7
  119.0731 C8H9N+ 1 119.073 1.41
  119.0855 C9H11+ 1 119.0855 -0.6
  120.0809 C8H10N+ 1 120.0808 0.9
  121.0887 C8H11N+ 1 121.0886 0.9
  121.1014 C9H13+ 1 121.1012 1.63
  122.0965 C8H12N+ 1 122.0964 0.59
  123.0805 C8H11O+ 1 123.0804 0.57
  123.1043 C8H13N+ 1 123.1043 0.59
  132.0812 C9H10N+ 1 132.0808 3.1
  134.0965 C9H12N+ 1 134.0964 0.43
  136.076 C8H10NO+ 1 136.0757 2.62
  137.0962 C9H13O+ 1 137.0961 0.58
  138.0914 C8H12NO+ 1 138.0913 0.48
  139.1114 C9H15O+ 1 139.1117 -2.62
  140.0709 C7H10NO2+ 1 140.0706 2.05
  140.1071 C8H14NO+ 1 140.107 1
  144.0811 C10H10N+ 1 144.0808 2.04
  146.0965 C10H12N+ 1 146.0964 0.53
  147.0803 C10H11O+ 1 147.0804 -1.1
  148.0757 C9H10NO+ 1 148.0757 0.36
  148.1117 C10H14N+ 1 148.1121 -2.79
  155.1068 C9H15O2+ 1 155.1067 0.82
  162.0914 C10H12NO+ 1 162.0913 0.52
  165.0911 C10H13O2+ 1 165.091 0.36
  172.1124 C12H14N+ 1 172.1121 1.93
  174.1276 C12H16N+ 1 174.1277 -0.62
  183.1021 C10H15O3+ 1 183.1016 2.66
  192.1015 C11H14NO2+ 1 192.1019 -2.14
  210.1131 C11H16NO3+ 1 210.1125 3.13
  216.1384 C14H18NO+ 1 216.1383 0.47
  234.149 C14H20NO2+ 1 234.1489 0.5
  262.1441 C15H20NO3+ 1 262.1438 1.08
  264.1596 C15H22NO3+ 1 264.1594 0.74
  280.1544 C15H22NO4+ 1 280.1543 0.2
  352.1758 C18H26NO6+ 1 352.1755 0.89
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  67.0542 6918.1 54
  68.0495 3608.5 28
  69.0335 4318.8 34
  69.07 3339 26
  70.0651 27559 218
  71.0491 3699.4 29
  77.0386 4605.7 36
  79.0543 17914.7 141
  80.0496 30030.4 237
  81.0699 4182.7 33
  82.0652 7131.7 56
  85.065 2137 16
  87.0441 2056.6 16
  91.0543 13709.5 108
  93.07 30420.9 240
  94.0652 40979.2 324
  95.049 4267.1 33
  95.073 6187.6 49
  95.0855 8511.1 67
  96.0808 7587 60
  97.0648 7042.8 55
  103.0542 3589.4 28
  105.0699 21063.9 166
  106.0653 4811.4 38
  107.0731 10599.9 83
  108.0808 19360.4 153
  109.0648 3191.9 25
  109.1012 4450.6 35
  110.0601 3783.5 29
  110.0965 7010.6 55
  111.0805 2018 15
  113.0598 21982.4 174
  115.0755 4285.9 33
  118.0652 4061.1 32
  119.0731 4178.6 33
  119.0855 3507.3 27
  120.0809 126141.6 999
  121.0887 9886 78
  121.1014 2558.9 20
  122.0965 93325.4 739
  123.0805 3897.7 30
  123.1043 51561.9 408
  132.0812 2033.4 16
  134.0965 4747.1 37
  136.076 4188.4 33
  137.0962 10104.3 80
  138.0914 22133.8 175
  139.1114 1917.4 15
  140.0709 2614 20
  140.1071 24560 194
  144.0811 3538.9 28
  146.0965 4365.1 34
  147.0803 2603.1 20
  148.0757 3822.7 30
  148.1117 3408.6 26
  155.1068 81640.1 646
  162.0914 17681.2 140
  165.0911 7673.2 60
  172.1124 1398.3 11
  174.1276 2390.1 18
  183.1021 7589.3 60
  192.1015 2332.7 18
  210.1131 3315.5 26
  216.1384 3347.8 26
  234.149 17530 138
  262.1441 10579.1 83
  264.1596 4989.1 39
  280.1544 15905.6 125
  352.1758 12143.2 96
//

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