ACCESSION: MSBNK-NaToxAq-NA003524
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-00xu-6900000000-4eb6c1500b956354edaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.02
  55.0541 C4H7+ 1 55.0542 -2.76
  57.9924 CNO2+ 1 57.9924 0.92
  65.0385 C5H5+ 1 65.0386 -0.97
  67.0541 C5H7+ 1 67.0542 -1.38
  68.0493 C4H6N+ 1 68.0495 -2.44
  69.0335 C4H5O+ 1 69.0335 -0.44
  69.0698 C5H9+ 1 69.0699 -0.57
  70.065 C4H8N+ 1 70.0651 -1.29
  71.0491 C4H7O+ 1 71.0491 -1.09
  73.0647 C4H9O+ 1 73.0648 -1.61
  77.0385 C6H5+ 1 77.0386 -0.97
  79.0542 C6H7+ 1 79.0542 -0.64
  80.0494 C5H6N+ 1 80.0495 -1.4
  81.0335 C5H5O+ 1 81.0335 0.15
  81.0572 C5H7N+ 1 81.0573 -0.87
  81.0698 C6H9+ 1 81.0699 -0.81
  82.0651 C5H8N+ 1 82.0651 -0.63
  83.013 C4H3O2+ 1 83.0128 3.35
  83.0491 C5H7O+ 1 83.0491 -0.62
  83.0728 C5H9N+ 1 83.073 -1.51
  84.0807 C5H10N+ 1 84.0808 -1.1
  91.0542 C7H7+ 1 91.0542 -0.79
  93.0572 C6H7N+ 1 93.0573 -1.11
  93.0699 C7H9+ 1 93.0699 -0.08
  94.065 C6H8N+ 1 94.0651 -0.87
  95.049 C6H7O+ 1 95.0491 -1.04
  95.0728 C6H9N+ 1 95.073 -1.5
  96.0807 C6H10N+ 1 96.0808 -1.01
  97.0283 C5H5O2+ 1 97.0284 -1.47
  97.0647 C6H9O+ 1 97.0648 -0.77
  98.06 C5H8NO+ 1 98.06 -0.49
  99.0439 C5H7O2+ 1 99.0441 -1.57
  101.0596 C5H9O2+ 1 101.0597 -0.69
  105.0698 C8H9+ 1 105.0699 -0.67
  106.0651 C7H8N+ 1 106.0651 -0.2
  107.049 C7H7O+ 1 107.0491 -1.07
  107.0729 C7H9N+ 1 107.073 -0.84
  107.0854 C8H11+ 1 107.0855 -0.72
  108.0807 C7H10N+ 1 108.0808 -0.61
  109.0647 C7H9O+ 1 109.0648 -1.17
  109.101 C8H13+ 1 109.1012 -1.32
  110.0599 C6H8NO+ 1 110.06 -0.99
  111.044 C6H7O2+ 1 111.0441 -0.3
  111.0804 C7H11O+ 1 111.0804 -0.1
  112.0755 C6H10NO+ 1 112.0757 -1.43
  115.0542 C9H7+ 1 115.0542 -0.09
  116.0708 C5H10NO2+ 1 116.0706 1.3
  117.0571 C8H7N+ 1 117.0573 -1.41
  117.0696 C9H9+ 1 117.0699 -2.28
  120.0808 C8H10N+ 1 120.0808 -0.2
  121.0884 C8H11N+ 1 121.0886 -1.77
  122.0599 C7H8NO+ 1 122.06 -0.86
  122.0963 C8H12N+ 1 122.0964 -1.12
  123.0678 C7H9NO+ 1 123.0679 -0.91
  124.0755 C7H10NO+ 1 124.0757 -1.14
  125.0596 C7H9O2+ 1 125.0597 -1.02
  125.0835 C7H11NO+ 1 125.0835 0.1
  125.096 C8H13O+ 1 125.0961 -0.78
  132.0805 C9H10N+ 1 132.0808 -1.74
  135.0672 C8H9NO+ 1 135.0679 -4.68
  135.0803 C9H11O+ 1 135.0804 -1.31
  137.0834 C8H11NO+ 1 137.0835 -0.72
  138.0911 C8H12NO+ 1 138.0913 -1.49
  140.0705 C7H10NO2+ 1 140.0706 -0.65
  148.0755 C9H10NO+ 1 148.0757 -0.95
  150.0912 C9H12NO+ 1 150.0913 -0.96
  168.1018 C9H14NO2+ 1 168.1019 -0.83
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  53.0384 2256.9 8
  55.0541 4202.8 16
  57.9924 1054.4 4
  65.0385 1917.2 7
  67.0541 21764 84
  68.0493 2457 9
  69.0335 6599.3 25
  69.0698 4037.9 15
  70.065 235611.5 916
  71.0491 1408.7 5
  73.0647 2257.8 8
  77.0385 23067.5 89
  79.0542 97872.4 380
  80.0494 1849.6 7
  81.0335 5139.7 19
  81.0572 3944.5 15
  81.0698 34690.4 134
  82.0651 13406.7 52
  83.013 2129.4 8
  83.0491 18590.8 72
  83.0728 1551.3 6
  84.0807 1483 5
  91.0542 38703.4 150
  93.0572 2879.8 11
  93.0699 6182.8 24
  94.065 140221.1 545
  95.049 37261.5 144
  95.0728 3556.7 13
  96.0807 31461.6 122
  97.0283 3237.5 12
  97.0647 20963.2 81
  98.06 16062.8 62
  99.0439 2247.5 8
  101.0596 12276.6 47
  105.0698 11461.3 44
  106.0651 3642 14
  107.049 80379.8 312
  107.0729 25328.1 98
  107.0854 74762.9 290
  108.0807 8611.9 33
  109.0647 12770.7 49
  109.101 9641.7 37
  110.0599 92091.1 358
  111.044 3237.7 12
  111.0804 2946.2 11
  112.0755 8032.1 31
  115.0542 1948.8 7
  116.0708 4128.5 16
  117.0571 4009.7 15
  117.0696 3619.5 14
  120.0808 12286.8 47
  121.0884 2395 9
  122.0599 161547.5 628
  122.0963 39496.4 153
  123.0678 16713.1 65
  124.0755 16361.6 63
  125.0596 26378.8 102
  125.0835 4031.5 15
  125.096 24518.8 95
  132.0805 3933.2 15
  135.0672 1630.8 6
  135.0803 17894.4 69
  137.0834 8722 33
  138.0911 3529.1 13
  140.0705 144568.7 562
  148.0755 3181 12
  150.0912 26920.9 104
  168.1018 256811.5 999
//