ACCESSION: MSBNK-NaToxAq-NA003163
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-00xu-5900000000-24774f777ea029a7548f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.36
  55.0541 C4H7+ 1 55.0542 -2.38
  67.0542 C5H7+ 1 67.0542 -0.51
  69.0335 C4H5O+ 1 69.0335 -0.47
  69.0698 C5H9+ 1 69.0699 -0.48
  70.0651 C4H8N+ 1 70.0651 -0.76
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0542 C6H7+ 1 79.0542 -0.08
  80.0494 C5H6N+ 1 80.0495 -1.12
  81.0335 C5H5O+ 1 81.0335 0.35
  81.0573 C5H7N+ 1 81.0573 -0.29
  81.0699 C6H9+ 1 81.0699 0.14
  82.0652 C5H8N+ 1 82.0651 0.42
  83.0492 C5H7O+ 1 83.0491 0.16
  84.0809 C5H10N+ 1 84.0808 1.58
  91.0542 C7H7+ 1 91.0542 0.12
  93.0574 C6H7N+ 1 93.0573 1.26
  93.0698 C7H9+ 1 93.0699 -0.33
  94.0651 C6H8N+ 1 94.0651 -0.16
  95.0491 C6H7O+ 1 95.0491 -0.42
  95.0727 C6H9N+ 1 95.073 -2.33
  95.0856 C7H11+ 1 95.0855 1.01
  96.0808 C6H10N+ 1 96.0808 -0.17
  97.0287 C5H5O2+ 1 97.0284 3.06
  97.0648 C6H9O+ 1 97.0648 -0.02
  98.06 C5H8NO+ 1 98.06 -0.31
  99.0441 C5H7O2+ 1 99.0441 0.69
  101.0597 C5H9O2+ 1 101.0597 0.08
  105.0699 C8H9+ 1 105.0699 0.36
  106.0654 C7H8N+ 1 106.0651 2.18
  107.0491 C7H7O+ 1 107.0491 -0.2
  107.0729 C7H9N+ 1 107.073 -0.33
  107.0855 C8H11+ 1 107.0855 -0.21
  108.057 C7H8O+ 1 108.057 0.09
  108.0807 C7H10N+ 1 108.0808 -0.81
  109.0647 C7H9O+ 1 109.0648 -0.96
  109.1011 C8H13+ 1 109.1012 -0.83
  110.06 C6H8NO+ 1 110.06 -0.43
  111.0442 C6H7O2+ 1 111.0441 1.63
  111.0802 C7H11O+ 1 111.0804 -2.16
  112.0758 C6H10NO+ 1 112.0757 1.03
  116.0703 C5H10NO2+ 1 116.0706 -2.3
  117.0574 C8H7N+ 1 117.0573 0.62
  117.0698 C9H9+ 1 117.0699 -0.51
  120.0808 C8H10N+ 1 120.0808 -0.18
  121.0887 C8H11N+ 1 121.0886 0.52
  122.06 C7H8NO+ 1 122.06 -0.15
  122.0964 C8H12N+ 1 122.0964 -0.22
  123.0678 C7H9NO+ 1 123.0679 -0.64
  124.0756 C7H10NO+ 1 124.0757 -0.39
  125.0597 C7H9O2+ 1 125.0597 -0.33
  125.0835 C7H11NO+ 1 125.0835 -0.19
  125.0961 C8H13O+ 1 125.0961 -0.16
  126.091 C7H12NO+ 1 126.0913 -2.97
  132.0809 C9H10N+ 1 132.0808 1.25
  135.0804 C9H11O+ 1 135.0804 -0.2
  137.0834 C8H11NO+ 1 137.0835 -0.63
  138.0912 C8H12NO+ 1 138.0913 -0.85
  140.0706 C7H10NO2+ 1 140.0706 0.09
  150.0913 C9H12NO+ 1 150.0913 -0.28
  151.099 C9H13NO+ 1 151.0992 -1.19
  153.0909 C9H13O2+ 1 153.091 -0.65
  168.1019 C9H14NO2+ 1 168.1019 0
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  53.0384 3064.5 14
  55.0541 3823.6 18
  67.0542 11464.6 55
  69.0335 3538.6 17
  69.0698 2294 11
  70.0651 146655.3 705
  77.0386 9601 46
  79.0542 53430.5 256
  80.0494 1060.9 5
  81.0335 2812.2 13
  81.0573 2349.9 11
  81.0699 19281.6 92
  82.0652 6238.3 29
  83.0492 11433.8 54
  84.0809 1508.2 7
  91.0542 16416.1 78
  93.0574 1401.7 6
  93.0698 4876.1 23
  94.0651 65718.7 315
  95.0491 21189.1 101
  95.0727 1266 6
  95.0856 1300.5 6
  96.0808 19498.3 93
  97.0287 2004 9
  97.0648 12547.2 60
  98.06 10009.6 48
  99.0441 1277.9 6
  101.0597 9853 47
  105.0699 6699.3 32
  106.0654 1592.1 7
  107.0491 59151.9 284
  107.0729 13206.1 63
  107.0855 50518.2 242
  108.057 1516.2 7
  108.0807 4321.3 20
  109.0647 6354.2 30
  109.1011 6811.1 32
  110.06 39827.7 191
  111.0442 1961.9 9
  111.0802 1905.6 9
  112.0758 4138.5 19
  116.0703 4060.6 19
  117.0574 2213.4 10
  117.0698 2393.4 11
  120.0808 9031 43
  121.0887 1518.4 7
  122.06 111867.1 537
  122.0964 25991.5 124
  123.0678 8617.7 41
  124.0756 11589.2 55
  125.0597 19127.7 91
  125.0835 1697.7 8
  125.0961 19501.7 93
  126.091 1264.1 6
  132.0809 2370.9 11
  135.0804 14858.6 71
  137.0834 5714.2 27
  138.0912 2616.5 12
  140.0706 81995.1 394
  150.0913 22902.3 110
  151.099 1014.7 4
  153.0909 3290.1 15
  168.1019 207768.8 999
//