ACCESSION: MSBNK-NaToxAq-NA002781
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-014i-0904000000-ca807df2889337c22ebc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.97
  67.0541 C5H7+ 1 67.0542 -2.07
  70.0651 C4H8N+ 1 70.0651 -0.55
  79.0542 C6H7+ 1 79.0542 -0.26
  81.0338 C5H5O+ 1 81.0335 3.89
  81.0699 C6H9+ 1 81.0699 0.21
  83.0492 C5H7O+ 1 83.0491 0.84
  91.0541 C7H7+ 1 91.0542 -1.78
  93.0701 C7H9+ 1 93.0699 2.48
  94.0651 C6H8N+ 1 94.0651 0.13
  96.0809 C6H10N+ 1 96.0808 0.82
  97.0649 C6H9O+ 1 97.0648 0.62
  98.06 C5H8NO+ 1 98.06 -0.07
  99.0442 C5H7O2+ 1 99.0441 1.66
  101.0598 C5H9O2+ 1 101.0597 0.63
  107.0492 C7H7O+ 1 107.0491 0.16
  107.0856 C8H11+ 1 107.0855 0.37
  108.0807 C7H10N+ 1 108.0808 -0.81
  109.0648 C7H9O+ 1 109.0648 -0.11
  109.1012 C8H13+ 1 109.1012 0.3
  110.0598 C6H8NO+ 1 110.06 -2.45
  116.0707 C5H10NO2+ 1 116.0706 0.75
  120.0807 C8H10N+ 1 120.0808 -0.24
  122.0601 C7H8NO+ 1 122.06 0.4
  122.0965 C8H12N+ 1 122.0964 0.2
  123.068 C7H9NO+ 1 123.0679 0.83
  124.0757 C7H10NO+ 1 124.0757 -0.03
  125.0597 C7H9O2+ 1 125.0597 0.02
  125.0961 C8H13O+ 1 125.0961 -0.11
  126.0909 C7H12NO+ 1 126.0913 -3.36
  132.0809 C9H10N+ 1 132.0808 0.83
  135.0805 C9H11O+ 1 135.0804 0.29
  137.0598 C8H9O2+ 1 137.0597 0.46
  137.0832 C8H11NO+ 1 137.0835 -2.14
  137.0961 C9H13O+ 1 137.0961 -0.27
  138.0913 C8H12NO+ 1 138.0913 -0.47
  139.076 C8H11O2+ 1 139.0754 4.72
  140.0706 C7H10NO2+ 1 140.0706 -0.31
  140.1069 C8H14NO+ 1 140.107 -0.48
  150.0914 C9H12NO+ 1 150.0913 0.37
  152.1068 C9H14NO+ 1 152.107 -1.56
  153.091 C9H13O2+ 1 153.091 -0.02
  163.0756 C10H11O2+ 1 163.0754 1.4
  168.1019 C9H14NO2+ 1 168.1019 0.12
  181.0859 C10H13O3+ 1 181.0859 -0.37
  186.1122 C9H16NO3+ 1 186.1125 -1.45
  199.0965 C10H15O4+ 1 199.0965 -0.13
  220.1331 C13H18NO2+ 1 220.1332 -0.63
  250.1444 C14H20NO3+ 1 250.1438 2.65
  268.1545 C14H22NO4+ 1 268.1543 0.62
  304.1904 C18H26NO3+ 1 304.1907 -0.9
  318.1689 C18H24NO4+ 1 318.17 -3.42
  320.186 C18H26NO4+ 1 320.1856 1
  338.1964 C18H28NO5+ 1 338.1962 0.67
  348.1807 C19H26NO5+ 1 348.1805 0.49
  366.1912 C19H28NO6+ 1 366.1911 0.17
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  55.0541 6781.7 7
  67.0541 4221.3 4
  70.0651 28578.7 30
  79.0542 7525.2 8
  81.0338 3059.4 3
  81.0699 14232.1 15
  83.0492 16977.2 18
  91.0541 1948.8 2
  93.0701 3050.6 3
  94.0651 11312.6 12
  96.0809 7715.1 8
  97.0649 6883.4 7
  98.06 4632.6 4
  99.0442 5569.5 5
  101.0598 23214.7 24
  107.0492 87755.2 93
  107.0856 45494.9 48
  108.0807 4473.6 4
  109.0648 9896.1 10
  109.1012 24112 25
  110.0598 3832.9 4
  116.0707 14804.5 15
  120.0807 8418.1 8
  122.0601 129326.3 138
  122.0965 52978.5 56
  123.068 14260 15
  124.0757 41376.1 44
  125.0597 48614.9 51
  125.0961 54397.7 58
  126.0909 2686.1 2
  132.0809 3360 3
  135.0805 63576.3 67
  137.0598 6830.4 7
  137.0832 6074.6 6
  137.0961 13290.5 14
  138.0913 4274.6 4
  139.076 1955.8 2
  140.0706 10871.5 11
  140.1069 11355.9 12
  150.0914 325972.5 348
  152.1068 4130.3 4
  153.091 203822.7 217
  163.0756 4891.9 5
  168.1019 812574.8 868
  181.0859 18513.1 19
  186.1122 6817.8 7
  199.0965 4801 5
  220.1331 3371.7 3
  250.1444 3318.2 3
  268.1545 6222.4 6
  304.1904 7503.1 8
  318.1689 3831.2 4
  320.186 8482.7 9
  338.1964 17544.7 18
  348.1807 19092.5 20
  366.1912 934633.4 999
//