ACCESSION: MSBNK-NaToxAq-NA002779
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-014i-0309000000-1d250c686b12c7e58eae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.96
  79.0543 C6H7+ 1 79.0542 0.61
  81.0701 C6H9+ 1 81.0699 3.13
  83.0492 C5H7O+ 1 83.0491 1.11
  94.0653 C6H8N+ 1 94.0651 1.75
  101.0597 C5H9O2+ 1 101.0597 0.33
  107.0491 C7H7O+ 1 107.0491 -0.19
  107.0856 C8H11+ 1 107.0855 0.22
  109.1013 C8H13+ 1 109.1012 0.79
  116.0707 C5H10NO2+ 1 116.0706 0.94
  120.0807 C8H10N+ 1 120.0808 -0.5
  122.0601 C7H8NO+ 1 122.06 0.21
  122.0965 C8H12N+ 1 122.0964 0.27
  124.0757 C7H10NO+ 1 124.0757 -0.09
  125.0597 C7H9O2+ 1 125.0597 -0.05
  125.0961 C8H13O+ 1 125.0961 0.07
  135.0804 C9H11O+ 1 135.0804 -0.5
  137.0959 C9H13O+ 1 137.0961 -1.38
  140.1069 C8H14NO+ 1 140.107 -0.59
  150.0913 C9H12NO+ 1 150.0913 0.06
  153.091 C9H13O2+ 1 153.091 -0.22
  163.075 C10H11O2+ 1 163.0754 -1.97
  168.1019 C9H14NO2+ 1 168.1019 -0.16
  181.0858 C10H13O3+ 1 181.0859 -0.71
  186.1127 C9H16NO3+ 1 186.1125 1.51
  199.0964 C10H15O4+ 1 199.0965 -0.36
  268.1541 C14H22NO4+ 1 268.1543 -0.98
  304.1909 C18H26NO3+ 1 304.1907 0.6
  320.1853 C18H26NO4+ 1 320.1856 -0.9
  338.196 C18H28NO5+ 1 338.1962 -0.68
  348.1807 C19H26NO5+ 1 348.1805 0.4
  366.191 C19H28NO6+ 1 366.1911 -0.24
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  70.065 1839.4 1
  79.0543 1544.9 1
  81.0701 1614.2 1
  83.0492 3890.1 2
  94.0653 1874.1 1
  101.0597 5482.9 3
  107.0491 13287 9
  107.0856 8710.9 6
  109.1013 4803.4 3
  116.0707 4702.6 3
  120.0807 1692.1 1
  122.0601 24438.4 17
  122.0965 9207 6
  124.0757 8575.2 5
  125.0597 11411 7
  125.0961 11203.6 7
  135.0804 16640.4 11
  137.0959 5267.1 3
  140.1069 2956.6 2
  150.0913 105734.9 73
  153.091 56993 39
  163.075 1903.8 1
  168.1019 263415.9 183
  181.0858 7207.4 5
  186.1127 1863.9 1
  199.0964 3894.4 2
  268.1541 3313.5 2
  304.1909 3965.8 2
  320.1853 3705 2
  338.196 12333.5 8
  348.1807 9193.4 6
  366.191 1431171 999
//