ACCESSION: MSBNK-NaToxAq-NA000597
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 138

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: CHEMSPIDER 10254880
CH$LINK: INCHIKEY HPDHKHMHQGCNPE-QLJRNOHWSA-N
CH$LINK: PUBCHEM CID:5281752
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.922 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.191
MS$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 2.11.0

PK$SPLASH: splash10-014i-0905000000-c68a9449e21fe9bf30a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0653 C6H8N+ 1 94.0651 2.32
  106.0651 C7H8N+ 1 106.0651 0.19
  107.0489 C7H7O+ 1 107.0491 -1.8
  107.073 C7H9N+ 1 107.073 0.57
  107.0855 C8H11+ 1 107.0855 0.04
  108.0809 C7H10N+ 1 108.0808 1.32
  109.065 C7H9O+ 1 109.0648 1.49
  109.1012 C8H13+ 1 109.1012 0.08
  117.0574 C8H7N+ 1 117.0573 0.66
  120.0808 C8H10N+ 1 120.0808 0.62
  121.0887 C8H11N+ 1 121.0886 0.5
  122.0601 C7H8NO+ 1 122.06 0.76
  122.0965 C8H12N+ 1 122.0964 0.51
  123.068 C7H9NO+ 1 123.0679 1.01
  124.0757 C7H10NO+ 1 124.0757 0.43
  125.0598 C7H9O2+ 1 125.0597 0.71
  125.0961 C8H13O+ 1 125.0961 0.33
  132.0808 C9H10N+ 1 132.0808 0.5
  134.0602 C8H8NO+ 1 134.06 1.43
  135.0676 C8H9NO+ 1 135.0679 -1.88
  135.0806 C9H11O+ 1 135.0804 0.92
  136.0755 C8H10NO+ 1 136.0757 -1.66
  137.0599 C8H9O2+ 1 137.0597 1.7
  137.0835 C8H11NO+ 1 137.0835 -0.01
  137.0962 C9H13O+ 1 137.0961 0.86
  138.0915 C8H12NO+ 1 138.0913 1.06
  140.0708 C7H10NO2+ 1 140.0706 1.7
  140.1072 C8H14NO+ 1 140.107 1.53
  148.0762 C9H10NO+ 1 148.0757 3.13
  150.0914 C9H12NO+ 1 150.0913 0.42
  153.091 C9H13O2+ 1 153.091 -0.01
  163.0752 C10H11O2+ 1 163.0754 -0.76
  166.0866 C9H12NO2+ 1 166.0863 1.84
  168.102 C9H14NO2+ 1 168.1019 0.55
  181.086 C10H13O3+ 1 181.0859 0.19
  186.1127 C9H16NO3+ 1 186.1125 1.03
  199.0967 C10H15O4+ 1 199.0965 0.83
  220.1333 C13H18NO2+ 1 220.1332 0.31
  248.1284 C14H18NO3+ 1 248.1281 1.11
  250.1438 C14H20NO3+ 1 250.1438 -0.04
  268.1545 C14H22NO4+ 1 268.1543 0.52
  304.1909 C18H26NO3+ 1 304.1907 0.44
  318.1702 C18H24NO4+ 1 318.17 0.67
  320.1501 C17H22NO5+ 1 320.1492 2.81
  320.1858 C18H26NO4+ 1 320.1856 0.59
  322.2013 C18H28NO4+ 1 322.2013 0.13
  330.1701 C19H24NO4+ 1 330.17 0.38
  338.1965 C18H28NO5+ 1 338.1962 0.75
  348.1808 C19H26NO5+ 1 348.1805 0.64
  366.1914 C19H28NO6+ 1 366.1911 0.79
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  94.0653 6126.5 4
  106.0651 5434.2 4
  107.0489 2818.9 2
  107.073 8423 6
  107.0855 11562.9 9
  108.0809 10782.6 8
  109.065 4789.8 3
  109.1012 4054.2 3
  117.0574 11859.1 9
  120.0808 9135.9 7
  121.0887 3467.8 2
  122.0601 227505.6 181
  122.0965 106285.4 84
  123.068 14410 11
  124.0757 55800.9 44
  125.0598 49548.2 39
  125.0961 16420.5 13
  132.0808 12569.4 10
  134.0602 3877.4 3
  135.0676 2991.1 2
  135.0806 29764 23
  136.0755 3445.1 2
  137.0599 9231.4 7
  137.0835 40356.1 32
  137.0962 6225 4
  138.0915 14649.2 11
  140.0708 3392.8 2
  140.1072 6961.5 5
  148.0762 5109.2 4
  150.0914 957011.1 761
  153.091 74721.2 59
  163.0752 5163.5 4
  166.0866 2592.9 2
  168.102 1064898.9 847
  181.086 9305.6 7
  186.1127 11524.4 9
  199.0967 7088.6 5
  220.1333 24020.8 19
  248.1284 15946.1 12
  250.1438 17576.1 13
  268.1545 34594.7 27
  304.1909 49055.9 39
  318.1702 26344.2 20
  320.1501 14149.2 11
  320.1858 41335 32
  322.2013 12273.9 9
  330.1701 11339.2 9
  338.1965 84716.1 67
  348.1808 131839.9 104
  366.1914 1254691.1 999
//