ACCESSION: MSBNK-NaToxAq-NA002783
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 6.344 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.1909
MS$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$SPLASH: splash10-014i-1900000000-f0583807eb3138071287
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.96
  55.0541 C4H7+ 1 55.0542 -3.08
  59.0491 C3H7O+ 1 59.0491 -1.12
  67.0542 C5H7+ 1 67.0542 -0.02
  69.0335 C4H5O+ 1 69.0335 0.28
  70.0651 C4H8N+ 1 70.0651 -0.87
  79.0542 C6H7+ 1 79.0542 -0.26
  81.0335 C5H5O+ 1 81.0335 0.03
  81.0699 C6H9+ 1 81.0699 0.21
  83.0491 C5H7O+ 1 83.0491 -0.08
  91.0543 C7H7+ 1 91.0542 0.82
  93.0699 C7H9+ 1 93.0699 0.43
  94.0651 C6H8N+ 1 94.0651 -0.12
  95.0493 C6H7O+ 1 95.0491 1.7
  96.0808 C6H10N+ 1 96.0808 0.18
  97.0649 C6H9O+ 1 97.0648 0.86
  98.06 C5H8NO+ 1 98.06 0.08
  99.0441 C5H7O2+ 1 99.0441 0.12
  101.0597 C5H9O2+ 1 101.0597 0.33
  105.0702 C8H9+ 1 105.0699 2.62
  107.0491 C7H7O+ 1 107.0491 -0.05
  107.0855 C8H11+ 1 107.0855 0.08
  108.0807 C7H10N+ 1 108.0808 -0.67
  109.0648 C7H9O+ 1 109.0648 0.03
  109.1012 C8H13+ 1 109.1012 -0.05
  110.0601 C6H8NO+ 1 110.06 0.47
  111.0807 C7H11O+ 1 111.0804 2.77
  112.0758 C6H10NO+ 1 112.0757 1.08
  116.0707 C5H10NO2+ 1 116.0706 0.75
  120.0809 C8H10N+ 1 120.0808 0.77
  122.0601 C7H8NO+ 1 122.06 0.21
  122.0964 C8H12N+ 1 122.0964 -0.23
  123.0679 C7H9NO+ 1 123.0679 -0.03
  124.0757 C7H10NO+ 1 124.0757 -0.09
  125.0597 C7H9O2+ 1 125.0597 0.02
  125.0835 C7H11NO+ 1 125.0835 -0.34
  125.0961 C8H13O+ 1 125.0961 -0.11
  126.0915 C7H12NO+ 1 126.0913 1.12
  132.0806 C9H10N+ 1 132.0808 -1.37
  135.0804 C9H11O+ 1 135.0804 -0.05
  136.0763 C8H10NO+ 1 136.0757 4.46
  137.0596 C8H9O2+ 1 137.0597 -0.99
  137.0835 C8H11NO+ 1 137.0835 -0.25
  137.096 C9H13O+ 1 137.0961 -0.38
  138.0913 C8H12NO+ 1 138.0913 -0.14
  139.0749 C8H11O2+ 1 139.0754 -3.07
  140.0706 C7H10NO2+ 1 140.0706 0.13
  140.107 C8H14NO+ 1 140.107 0.29
  150.0914 C9H12NO+ 1 150.0913 0.16
  152.107 C9H14NO+ 1 152.107 -0.06
  153.091 C9H13O2+ 1 153.091 -0.12
  163.0755 C10H11O2+ 1 163.0754 0.75
  166.0859 C9H12NO2+ 1 166.0863 -1.91
  168.1019 C9H14NO2+ 1 168.1019 -0.07
  181.0859 C10H13O3+ 1 181.0859 -0.2
  186.1127 C9H16NO3+ 1 186.1125 1.26
  250.1439 C14H20NO3+ 1 250.1438 0.33
  268.1552 C14H22NO4+ 1 268.1543 3.12
  304.1902 C18H26NO3+ 1 304.1907 -1.81
  320.1852 C18H26NO4+ 1 320.1856 -1.38
  338.1968 C18H28NO5+ 1 338.1962 1.85
  348.1804 C19H26NO5+ 1 348.1805 -0.56
  366.1911 C19H28NO6+ 1 366.1911 0.09
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  53.0385 2392.2 3
  55.0541 6886.2 8
  59.0491 1529.1 1
  67.0542 4785.4 6
  69.0335 1792.6 2
  70.0651 82065.1 106
  79.0542 18145.4 23
  81.0335 3219.1 4
  81.0699 22054.5 28
  83.0491 19003.7 24
  91.0543 4373.6 5
  93.0699 5443.9 7
  94.0651 22892.2 29
  95.0493 4301.8 5
  96.0808 12934.1 16
  97.0649 11812.1 15
  98.06 7301.2 9
  99.0441 6215.8 8
  101.0597 27637 35
  105.0702 1609.8 2
  107.0491 118721.1 153
  107.0855 69376.8 89
  108.0807 5791.7 7
  109.0648 14806.9 19
  109.1012 30345.3 39
  110.0601 6866.7 8
  111.0807 3023.4 3
  112.0758 1990.1 2
  116.0707 14327.7 18
  120.0809 11112.3 14
  122.0601 201367.5 260
  122.0964 65876.3 85
  123.0679 22625.8 29
  124.0757 44837.9 57
  125.0597 46799.1 60
  125.0835 5064.5 6
  125.0961 73874.8 95
  126.0915 3509.2 4
  132.0806 3026 3
  135.0804 61736.2 79
  136.0763 1639.4 2
  137.0596 6048.9 7
  137.0835 9487 12
  137.096 10972 14
  138.0913 6702.6 8
  139.0749 2084.5 2
  140.0706 31935.9 41
  140.107 12997.3 16
  150.0914 235039.6 303
  152.107 3479.2 4
  153.091 134391.1 173
  163.0755 4547.9 5
  166.0859 1570.7 2
  168.1019 772807.4 999
  181.0859 9305.1 12
  186.1127 5137.8 6
  250.1439 2607.4 3
  268.1552 2000.5 2
  304.1902 2304.2 2
  320.1852 3916.1 5
  338.1968 3473.2 4
  348.1804 5435 7
  366.1911 177493.2 229
//