ACCESSION: MSBNK-NaToxAq-NA003162
RECORD_TITLE: Senkirkine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 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$SPLASH: splash10-00xr-3900000000-6cd4aefecd3f1b9ff11f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.57
  55.054 C4H7+ 1 55.0542 -4.11
  67.0541 C5H7+ 1 67.0542 -2.11
  69.0334 C4H5O+ 1 69.0335 -1.02
  69.0697 C5H9+ 1 69.0699 -2.14
  70.065 C4H8N+ 1 70.0651 -1.41
  77.0385 C6H5+ 1 77.0386 -0.62
  79.0542 C6H7+ 1 79.0542 -0.75
  81.0334 C5H5O+ 1 81.0335 -1.07
  81.0698 C6H9+ 1 81.0699 -0.7
  82.0651 C5H8N+ 1 82.0651 -0.61
  83.0491 C5H7O+ 1 83.0491 -0.67
  91.0542 C7H7+ 1 91.0542 -0.72
  93.0573 C6H7N+ 1 93.0573 -0.38
  93.0698 C7H9+ 1 93.0699 -0.82
  94.065 C6H8N+ 1 94.0651 -0.89
  95.0491 C6H7O+ 1 95.0491 -0.91
  95.073 C6H9N+ 1 95.073 0.72
  96.0807 C6H10N+ 1 96.0808 -0.88
  97.0283 C5H5O2+ 1 97.0284 -1.58
  97.0647 C6H9O+ 1 97.0648 -0.89
  98.06 C5H8NO+ 1 98.06 -0.62
  99.044 C5H7O2+ 1 99.0441 -0.31
  100.0757 C5H10NO+ 1 100.0757 0.55
  101.0596 C5H9O2+ 1 101.0597 -1.2
  105.0698 C8H9+ 1 105.0699 -0.66
  106.0649 C7H8N+ 1 106.0651 -2.21
  107.049 C7H7O+ 1 107.0491 -1.06
  107.0728 C7H9N+ 1 107.073 -0.97
  107.0854 C8H11+ 1 107.0855 -0.78
  108.057 C7H8O+ 1 108.057 0.58
  108.0807 C7H10N+ 1 108.0808 -0.88
  109.0647 C7H9O+ 1 109.0648 -0.75
  109.1011 C8H13+ 1 109.1012 -0.97
  110.0599 C6H8NO+ 1 110.06 -0.98
  111.0441 C6H7O2+ 1 111.0441 0.46
  111.0804 C7H11O+ 1 111.0804 -0.31
  112.0756 C6H10NO+ 1 112.0757 -0.88
  116.0707 C5H10NO2+ 1 116.0706 0.59
  117.0571 C8H7N+ 1 117.0573 -1.46
  117.0698 C9H9+ 1 117.0699 -0.83
  120.0807 C8H10N+ 1 120.0808 -0.94
  121.0887 C8H11N+ 1 121.0886 0.84
  122.0599 C7H8NO+ 1 122.06 -0.9
  122.0963 C8H12N+ 1 122.0964 -1.04
  123.0677 C7H9NO+ 1 123.0679 -1.01
  124.0756 C7H10NO+ 1 124.0757 -1.12
  125.0596 C7H9O2+ 1 125.0597 -0.94
  125.0834 C7H11NO+ 1 125.0835 -1.11
  125.096 C8H13O+ 1 125.0961 -0.83
  132.0805 C9H10N+ 1 132.0808 -1.76
  135.0803 C9H11O+ 1 135.0804 -1.22
  137.0596 C8H9O2+ 1 137.0597 -0.58
  137.0834 C8H11NO+ 1 137.0835 -1.07
  137.0961 C9H13O+ 1 137.0961 0.35
  138.0914 C8H12NO+ 1 138.0913 0.15
  140.0705 C7H10NO2+ 1 140.0706 -0.79
  148.0759 C9H10NO+ 1 148.0757 1.28
  150.0912 C9H12NO+ 1 150.0913 -0.99
  151.0987 C9H13NO+ 1 151.0992 -3.31
  153.0908 C9H13O2+ 1 153.091 -1.05
  168.1018 C9H14NO2+ 1 168.1019 -0.82
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  53.0384 3659.3 11
  55.054 3086.4 9
  67.0541 10676.2 33
  69.0334 3965.2 12
  69.0697 1323.6 4
  70.065 150631.6 478
  77.0385 7739.5 24
  79.0542 47699.7 151
  81.0334 3843.5 12
  81.0698 20274 64
  82.0651 5000.7 15
  83.0491 12855.6 40
  91.0542 15121.4 48
  93.0573 1165.4 3
  93.0698 4828.1 15
  94.065 60142 191
  95.0491 21186.5 67
  95.073 1825.7 5
  96.0807 18471.4 58
  97.0283 1734 5
  97.0647 14379 45
  98.06 11315.1 35
  99.044 2119.2 6
  100.0757 1517.8 4
  101.0596 11949.7 37
  105.0698 6364.8 20
  106.0649 1430.6 4
  107.049 71698.2 227
  107.0728 13127 41
  107.0854 62579.6 198
  108.057 2483.6 7
  108.0807 6206.7 19
  109.0647 10312 32
  109.1011 10791.4 34
  110.0599 31070.6 98
  111.0441 2434.1 7
  111.0804 2633.5 8
  112.0756 5147.1 16
  116.0707 6001.2 19
  117.0571 1737.3 5
  117.0698 2892 9
  120.0807 8831.3 28
  121.0887 1724.7 5
  122.0599 145356.1 462
  122.0963 32394 102
  123.0677 11659.8 37
  124.0756 15136.7 48
  125.0596 25442.3 80
  125.0834 2993.9 9
  125.096 31263.2 99
  132.0805 3363.8 10
  135.0803 22115.2 70
  137.0596 1584.3 5
  137.0834 6316.1 20
  137.0961 1475.4 4
  138.0914 3847.2 12
  140.0705 82797.6 263
  148.0759 1854.9 5
  150.0912 38484.8 122
  151.0987 1949.4 6
  153.0908 9057.7 28
  168.1018 314261.7 999
//