ACCESSION: MSBNK-NaToxAq-NA003526
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 6.359 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$SPLASH: splash10-00dl-9800000000-e90205baafbd2fc4ba6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.81
  55.0541 C4H7+ 1 55.0542 -2.34
  65.0385 C5H5+ 1 65.0386 -1.55
  67.0541 C5H7+ 1 67.0542 -1.49
  68.0496 C4H6N+ 1 68.0495 1.26
  69.0334 C4H5O+ 1 69.0335 -0.88
  69.0698 C5H9+ 1 69.0699 -0.68
  70.065 C4H8N+ 1 70.0651 -1.18
  73.0644 C4H9O+ 1 73.0648 -4.95
  77.0385 C6H5+ 1 77.0386 -0.38
  79.0542 C6H7+ 1 79.0542 -0.64
  80.0494 C5H6N+ 1 80.0495 -0.92
  81.0335 C5H5O+ 1 81.0335 -0.32
  81.0573 C5H7N+ 1 81.0573 0.17
  81.0698 C6H9+ 1 81.0699 -0.72
  82.0651 C5H8N+ 1 82.0651 -0.54
  83.0125 C4H3O2+ 1 83.0128 -3.18
  83.0491 C5H7O+ 1 83.0491 -1.08
  84.0807 C5H10N+ 1 84.0808 -1.37
  91.0542 C7H7+ 1 91.0542 -0.79
  92.062 C7H8+ 1 92.0621 -0.48
  93.0573 C6H7N+ 1 93.0573 -0.46
  93.0698 C7H9+ 1 93.0699 -0.32
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.0491 C6H7O+ 1 95.0491 -0.72
  95.0727 C6H9N+ 1 95.073 -2.3
  96.0807 C6H10N+ 1 96.0808 -1.16
  97.0284 C5H5O2+ 1 97.0284 0.34
  97.0647 C6H9O+ 1 97.0648 -0.61
  98.06 C5H8NO+ 1 98.06 -0.49
  101.0595 C5H9O2+ 1 101.0597 -1.6
  105.0699 C8H9+ 1 105.0699 0.05
  106.0649 C7H8N+ 1 106.0651 -1.93
  107.049 C7H7O+ 1 107.0491 -1.07
  107.0729 C7H9N+ 1 107.073 -0.76
  107.0855 C8H11+ 1 107.0855 -0.65
  108.0808 C7H10N+ 1 108.0808 -0.18
  109.0647 C7H9O+ 1 109.0648 -0.47
  109.1013 C8H13+ 1 109.1012 0.71
  110.06 C6H8NO+ 1 110.06 -0.78
  111.0442 C6H7O2+ 1 111.0441 1.08
  111.0808 C7H11O+ 1 111.0804 3.68
  112.0756 C6H10NO+ 1 112.0757 -0.68
  115.0541 C9H7+ 1 115.0542 -0.68
  116.0706 C5H10NO2+ 1 116.0706 0.05
  117.057 C8H7N+ 1 117.0573 -2.19
  117.0699 C9H9+ 1 117.0699 0.32
  120.0808 C8H10N+ 1 120.0808 -0.14
  121.0889 C8H11N+ 1 121.0886 2.64
  122.0599 C7H8NO+ 1 122.06 -0.8
  122.0963 C8H12N+ 1 122.0964 -1.18
  123.0678 C7H9NO+ 1 123.0679 -0.16
  124.0756 C7H10NO+ 1 124.0757 -0.65
  125.0596 C7H9O2+ 1 125.0597 -0.89
  125.0834 C7H11NO+ 1 125.0835 -0.63
  125.0961 C8H13O+ 1 125.0961 0.32
  132.0806 C9H10N+ 1 132.0808 -1.51
  135.0681 C8H9NO+ 1 135.0679 1.53
  135.0804 C9H11O+ 1 135.0804 0.04
  137.0838 C8H11NO+ 1 137.0835 1.95
  140.0705 C7H10NO2+ 1 140.0706 -0.65
  148.0759 C9H10NO+ 1 148.0757 1.42
  150.0913 C9H12NO+ 1 150.0913 -0.55
  168.1018 C9H14NO2+ 1 168.1019 -0.65
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  53.0384 2497.6 10
  55.0541 3495.1 15
  65.0385 4885.9 21
  67.0541 24398.8 105
  68.0496 2110.6 9
  69.0334 6733.4 29
  69.0698 2979.5 12
  70.065 230019.2 999
  73.0644 1374.8 5
  77.0385 30188.1 131
  79.0542 91787.8 398
  80.0494 3338.5 14
  81.0335 5417.9 23
  81.0573 4314.4 18
  81.0698 27836.1 120
  82.0651 13790.6 59
  83.0125 2018.5 8
  83.0491 11855.3 51
  84.0807 2541.2 11
  91.0542 46344.9 201
  92.062 1988.4 8
  93.0573 4863.8 21
  93.0698 3681.2 15
  94.0651 159190.3 691
  95.0491 38454 167
  95.0727 3836.2 16
  96.0807 29414.3 127
  97.0284 3518.8 15
  97.0647 11768.1 51
  98.06 14536.8 63
  101.0595 6860.4 29
  105.0699 12245.1 53
  106.0649 4475.5 19
  107.049 49732.5 215
  107.0729 26067.6 113
  107.0855 42196.9 183
  108.0808 6988.5 30
  109.0647 7045.6 30
  109.1013 2859.9 12
  110.06 115180.4 500
  111.0442 1710.6 7
  111.0808 1656.6 7
  112.0756 8589.9 37
  115.0541 1678.7 7
  116.0706 2368 10
  117.057 2361.4 10
  117.0699 3174.4 13
  120.0808 10562.8 45
  121.0889 1810.9 7
  122.0599 97503.4 423
  122.0963 20619.3 89
  123.0678 9537.7 41
  124.0756 7014.3 30
  125.0596 12563 54
  125.0834 2261.5 9
  125.0961 8581.5 37
  132.0806 3175.5 13
  135.0681 1518.6 6
  135.0804 6240.7 27
  137.0838 3632.9 15
  140.0705 108036 469
  148.0759 1896.3 8
  150.0913 11773.7 51
  168.1018 104111.6 452
//