ACCESSION: MSBNK-NaToxAq-NA002782
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-014i-0901000000-cb593c5258657a9b8cdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.24
  55.0541 C4H7+ 1 55.0542 -2.53
  59.0489 C3H7O+ 1 59.0491 -3.71
  67.0542 C5H7+ 1 67.0542 -0.14
  69.0336 C4H5O+ 1 69.0335 1.82
  70.0651 C4H8N+ 1 70.0651 -0.33
  79.0543 C6H7+ 1 79.0542 0.42
  81.0336 C5H5O+ 1 81.0335 1.16
  81.0699 C6H9+ 1 81.0699 0.68
  83.0492 C5H7O+ 1 83.0491 0.75
  91.0543 C7H7+ 1 91.0542 0.4
  93.07 C7H9+ 1 93.0699 1.01
  94.0652 C6H8N+ 1 94.0651 0.61
  95.0491 C6H7O+ 1 95.0491 -0.23
  96.0808 C6H10N+ 1 96.0808 0.42
  97.0648 C6H9O+ 1 97.0648 0.54
  98.0601 C5H8NO+ 1 98.06 0.94
  99.044 C5H7O2+ 1 99.0441 -0.88
  101.0598 C5H9O2+ 1 101.0597 0.48
  105.0699 C8H9+ 1 105.0699 0.07
  107.0492 C7H7O+ 1 107.0491 0.59
  107.0856 C8H11+ 1 107.0855 0.51
  108.0807 C7H10N+ 1 108.0808 -0.31
  109.0648 C7H9O+ 1 109.0648 0.38
  109.1012 C8H13+ 1 109.1012 0.23
  110.0601 C6H8NO+ 1 110.06 0.12
  111.0807 C7H11O+ 1 111.0804 2.36
  112.0756 C6H10NO+ 1 112.0757 -0.83
  116.0707 C5H10NO2+ 1 116.0706 0.61
  120.0809 C8H10N+ 1 120.0808 0.9
  122.0601 C7H8NO+ 1 122.06 0.71
  122.0965 C8H12N+ 1 122.0964 0.33
  123.0679 C7H9NO+ 1 123.0679 0.59
  124.0758 C7H10NO+ 1 124.0757 0.52
  125.0598 C7H9O2+ 1 125.0597 0.44
  125.0839 C7H11NO+ 1 125.0835 3.08
  125.0961 C8H13O+ 1 125.0961 0.31
  126.0916 C7H12NO+ 1 126.0913 1.73
  128.0703 C6H10NO2+ 1 128.0706 -2.1
  132.0808 C9H10N+ 1 132.0808 0.37
  135.0805 C9H11O+ 1 135.0804 0.41
  136.0758 C8H10NO+ 1 136.0757 0.87
  137.0597 C8H9O2+ 1 137.0597 -0.1
  137.0836 C8H11NO+ 1 137.0835 0.86
  137.0962 C9H13O+ 1 137.0961 0.95
  138.0915 C8H12NO+ 1 138.0913 1.52
  139.076 C8H11O2+ 1 139.0754 4.5
  140.0707 C7H10NO2+ 1 140.0706 0.57
  140.1071 C8H14NO+ 1 140.107 0.94
  150.0914 C9H12NO+ 1 150.0913 0.57
  152.107 C9H14NO+ 1 152.107 0.15
  153.091 C9H13O2+ 1 153.091 0.17
  163.0753 C10H11O2+ 1 163.0754 -0.28
  166.0856 C9H12NO2+ 1 166.0863 -4.21
  168.102 C9H14NO2+ 1 168.1019 0.3
  181.086 C10H13O3+ 1 181.0859 0.56
  186.1127 C9H16NO3+ 1 186.1125 1.26
  199.0958 C10H15O4+ 1 199.0965 -3.19
  220.1334 C13H18NO2+ 1 220.1332 0.69
  250.1435 C14H20NO3+ 1 250.1438 -1.01
  268.1547 C14H22NO4+ 1 268.1543 1.41
  304.1905 C18H26NO3+ 1 304.1907 -0.8
  318.1713 C18H24NO4+ 1 318.17 4.16
  320.1857 C18H26NO4+ 1 320.1856 0.05
  338.1972 C18H28NO5+ 1 338.1962 2.84
  348.1807 C19H26NO5+ 1 348.1805 0.49
  366.1913 C19H28NO6+ 1 366.1911 0.51
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  53.0386 1344.4 1
  55.0541 7616.4 10
  59.0489 2312 3
  67.0542 5014.7 6
  69.0336 1642.8 2
  70.0651 53188.4 70
  79.0543 12303.2 16
  81.0336 2617.7 3
  81.0699 15234.7 20
  83.0492 16944.5 22
  91.0543 3417.5 4
  93.07 3734.8 4
  94.0652 16192.5 21
  95.0491 1618.4 2
  96.0808 9100.8 12
  97.0648 7386.2 9
  98.0601 5700.5 7
  99.044 4316 5
  101.0598 27731.4 36
  105.0699 1382.6 1
  107.0492 102596.3 136
  107.0856 57066.9 75
  108.0807 4424.9 5
  109.0648 11276.9 14
  109.1012 22457.9 29
  110.0601 5179.1 6
  111.0807 3120.9 4
  112.0756 1626.7 2
  116.0707 16999.3 22
  120.0809 8442.2 11
  122.0601 168590.6 223
  122.0965 66272.6 88
  123.0679 21059.1 27
  124.0758 44844.4 59
  125.0598 44661.2 59
  125.0839 3552.3 4
  125.0961 70460.2 93
  126.0916 2517.5 3
  128.0703 1702.6 2
  132.0808 2999.2 3
  135.0805 63429.6 84
  136.0758 1327.9 1
  137.0597 7731.9 10
  137.0836 8091.1 10
  137.0962 12068 16
  138.0915 6936 9
  139.076 2265.2 3
  140.0707 17606.6 23
  140.1071 13276.3 17
  150.0914 272059.8 361
  152.107 3732.7 4
  153.091 163954.5 217
  163.0753 4857.3 6
  166.0856 1518.6 2
  168.102 752079.9 999
  181.086 11319.9 15
  186.1127 6094.1 8
  199.0958 1413 1
  220.1334 2526.5 3
  250.1435 4013.5 5
  268.1547 5028.1 6
  304.1905 4946 6
  318.1713 1494.7 1
  320.1857 4733.6 6
  338.1972 7744.4 10
  348.1807 10443.1 13
  366.1913 387722.4 515
//