ACCESSION: MSBNK-NaToxAq-NA003161
RECORD_TITLE: Senkirkine; 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 2283

CH$NAME: Senkirkine
CH$NAME: (1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₇NO₆
CH$EXACT_MASS: 365.1838
CH$SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
CH$IUPAC: InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
CH$LINK: CAS 2318-18-5
CH$LINK: CHEBI 9111
CH$LINK: KEGG C10396
CH$LINK: PUBCHEM CID:5281752
CH$LINK: INCHIKEY HPDHKHMHQGCNPE-QLJRNOHWSA-N
CH$LINK: CHEMSPIDER 10254880
CH$LINK: COMPTOX DTXSID4021266

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

MS$FOCUSED_ION: BASE_PEAK 366.1908
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1911
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$SPLASH: splash10-01b9-2900000000-810979500fd75c237329
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.28
  55.0541 C4H7+ 1 55.0542 -2.24
  67.0541 C5H7+ 1 67.0542 -1.54
  68.0494 C4H6N+ 1 68.0495 -0.68
  69.0335 C4H5O+ 1 69.0335 -0.03
  69.0699 C5H9+ 1 69.0699 0.07
  70.065 C4H8N+ 1 70.0651 -1.19
  77.0385 C6H5+ 1 77.0386 -0.42
  79.0542 C6H7+ 1 79.0542 -0.56
  80.0494 C5H6N+ 1 80.0495 -0.83
  81.0333 C5H5O+ 1 81.0335 -2.2
  81.0573 C5H7N+ 1 81.0573 0.37
  81.0698 C6H9+ 1 81.0699 -0.61
  82.065 C5H8N+ 1 82.0651 -0.98
  83.0491 C5H7O+ 1 83.0491 -1.03
  91.0542 C7H7+ 1 91.0542 -0.8
  93.0698 C7H9+ 1 93.0699 -0.41
  94.0651 C6H8N+ 1 94.0651 -0.64
  95.0491 C6H7O+ 1 95.0491 -0.75
  95.073 C6H9N+ 1 95.073 0.88
  95.0855 C7H11+ 1 95.0855 -0.28
  96.0807 C6H10N+ 1 96.0808 -0.65
  97.0647 C6H9O+ 1 97.0648 -0.65
  98.06 C5H8NO+ 1 98.06 -0.54
  99.044 C5H7O2+ 1 99.0441 -0.39
  101.0596 C5H9O2+ 1 101.0597 -0.75
  105.0696 C8H9+ 1 105.0699 -2.33
  107.0491 C7H7O+ 1 107.0491 -0.77
  107.0729 C7H9N+ 1 107.073 -0.76
  107.0855 C8H11+ 1 107.0855 -0.71
  108.057 C7H8O+ 1 108.057 0.09
  108.0807 C7H10N+ 1 108.0808 -1.02
  109.0648 C7H9O+ 1 109.0648 -0.33
  109.1011 C8H13+ 1 109.1012 -0.69
  110.06 C6H8NO+ 1 110.06 -0.57
  111.0442 C6H7O2+ 1 111.0441 1.42
  111.0806 C7H11O+ 1 111.0804 1.41
  112.0756 C6H10NO+ 1 112.0757 -0.4
  116.0705 C5H10NO2+ 1 116.0706 -1.32
  117.0696 C9H9+ 1 117.0699 -2.07
  119.0488 C8H7O+ 1 119.0491 -2.9
  120.0807 C8H10N+ 1 120.0808 -0.94
  121.0885 C8H11N+ 1 121.0886 -1.24
  122.06 C7H8NO+ 1 122.06 -0.65
  122.0963 C8H12N+ 1 122.0964 -0.66
  123.0678 C7H9NO+ 1 123.0679 -0.46
  124.0756 C7H10NO+ 1 124.0757 -0.82
  125.0596 C7H9O2+ 1 125.0597 -0.94
  125.0834 C7H11NO+ 1 125.0835 -0.62
  125.096 C8H13O+ 1 125.0961 -0.71
  126.0915 C7H12NO+ 1 126.0913 0.96
  132.0806 C9H10N+ 1 132.0808 -1.29
  135.0803 C9H11O+ 1 135.0804 -0.77
  136.0759 C8H10NO+ 1 136.0757 1.5
  137.0595 C8H9O2+ 1 137.0597 -1.14
  137.0834 C8H11NO+ 1 137.0835 -0.63
  137.0959 C9H13O+ 1 137.0961 -1.43
  138.0914 C8H12NO+ 1 138.0913 0.26
  140.0705 C7H10NO2+ 1 140.0706 -0.57
  140.1069 C8H14NO+ 1 140.107 -0.63
  150.0913 C9H12NO+ 1 150.0913 -0.48
  153.0909 C9H13O2+ 1 153.091 -0.65
  168.1018 C9H14NO2+ 1 168.1019 -0.63
  250.1426 C14H20NO3+ 1 250.1438 -4.64
  366.191 C19H28NO6+ 1 366.1911 -0.38
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  53.0384 3368.4 7
  55.0541 4191.8 9
  67.0541 8283.5 19
  68.0494 1162.3 2
  69.0335 3530.9 8
  69.0699 1940 4
  70.065 143476.7 331
  77.0385 6214.4 14
  79.0542 41080.5 95
  80.0494 992.6 2
  81.0333 2659.3 6
  81.0573 1235 2
  81.0698 19997.7 46
  82.065 4552.2 10
  83.0491 17485.8 40
  91.0542 11646.8 26
  93.0698 4729.8 10
  94.0651 50049.8 115
  95.0491 16894.5 39
  95.073 1196.4 2
  95.0855 2242.8 5
  96.0807 20335.7 47
  97.0647 13308.4 30
  98.06 11398.6 26
  99.044 2967.9 6
  101.0596 17039.7 39
  105.0696 4421.1 10
  107.0491 94434 218
  107.0729 14085.9 32
  107.0855 68432.1 158
  108.057 2430.2 5
  108.0807 6243 14
  109.0648 12044.8 27
  109.1011 15508.2 35
  110.06 22895.2 52
  111.0442 2599.1 6
  111.0806 2971.1 6
  112.0756 3998.4 9
  116.0705 7815.7 18
  117.0696 2263.1 5
  119.0488 1275 2
  120.0807 11395 26
  121.0885 2600.1 6
  122.06 174615.7 403
  122.0963 39841.3 92
  123.0678 13272.3 30
  124.0756 20013.7 46
  125.0596 33061.8 76
  125.0834 2949.6 6
  125.096 43765.9 101
  126.0915 3127.1 7
  132.0806 3337.4 7
  135.0803 32716.8 75
  136.0759 1260.4 2
  137.0595 2686.6 6
  137.0834 9874.1 22
  137.0959 3898.5 9
  138.0914 3959.6 9
  140.0705 78083.5 180
  140.1069 6025.8 13
  150.0913 61942.9 143
  153.0909 21165.8 48
  168.1018 431866.3 999
  250.1426 1681.5 3
  366.191 4410.6 10
//