ACCESSION: MSBNK-NaToxAq-NA000598
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 55%; 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 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 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$SPLASH: splash10-014i-1900000000-b0e85f1cf751a4438001
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.27
  55.0541 C4H7+ 1 55.0542 -2.75
  67.0542 C5H7+ 1 67.0542 -0.46
  70.0651 C4H8N+ 1 70.0651 -0.56
  79.0543 C6H7+ 1 79.0542 0.54
  81.0699 C6H9+ 1 81.0699 0.38
  83.0492 C5H7O+ 1 83.0491 0.59
  91.0543 C7H7+ 1 91.0542 1.17
  93.0696 C7H9+ 1 93.0699 -2.63
  94.0652 C6H8N+ 1 94.0651 0.45
  95.0493 C6H7O+ 1 95.0491 1.66
  96.0808 C6H10N+ 1 96.0808 0.72
  97.0649 C6H9O+ 1 97.0648 0.65
  98.06 C5H8NO+ 1 98.06 0.01
  99.0443 C5H7O2+ 1 99.0441 2.26
  101.0597 C5H9O2+ 1 101.0597 0.33
  107.0491 C7H7O+ 1 107.0491 -0.09
  107.0855 C8H11+ 1 107.0855 -0.1
  108.0808 C7H10N+ 1 108.0808 -0.23
  109.0647 C7H9O+ 1 109.0648 -0.4
  109.1012 C8H13+ 1 109.1012 0.5
  110.0599 C6H8NO+ 1 110.06 -1.21
  112.0755 C6H10NO+ 1 112.0757 -1.39
  116.0707 C5H10NO2+ 1 116.0706 0.42
  120.0807 C8H10N+ 1 120.0808 -0.46
  122.0601 C7H8NO+ 1 122.06 0.33
  122.0964 C8H12N+ 1 122.0964 0.01
  123.0632 C2H9N3O3+ 1 123.0638 -4.93
  123.0678 C7H9NO+ 1 123.0679 -0.54
  124.0757 C7H10NO+ 1 124.0757 -0.12
  125.0597 C7H9O2+ 1 125.0597 -0.21
  125.084 C7H11NO+ 1 125.0835 3.83
  125.0961 C8H13O+ 1 125.0961 -0.1
  135.0805 C9H11O+ 1 135.0804 0.25
  137.0598 C8H9O2+ 1 137.0597 0.48
  137.0837 C8H11NO+ 1 137.0835 1.43
  137.0962 C9H13O+ 1 137.0961 0.75
  138.0914 C8H12NO+ 1 138.0913 0.62
  140.0705 C7H10NO2+ 1 140.0706 -0.48
  140.1068 C8H14NO+ 1 140.107 -1.08
  150.0913 C9H12NO+ 1 150.0913 0.01
  152.107 C9H14NO+ 1 152.107 0.07
  153.091 C9H13O2+ 1 153.091 -0.21
  154.0943 C4H14N2O4+ 1 154.0948 -3.53
  163.0756 C10H11O2+ 1 163.0754 1.76
  166.0864 C9H12NO2+ 1 166.0863 1.11
  168.1019 C9H14NO2+ 1 168.1019 0.1
  169.1052 C4H15N3O4+ 1 169.1057 -2.92
  181.0861 C10H13O3+ 1 181.0859 0.86
  250.1447 C14H20NO3+ 1 250.1438 3.87
  268.1536 C14H22NO4+ 1 268.1543 -2.67
  304.1909 C18H26NO3+ 1 304.1907 0.74
  366.1911 C19H28NO6+ 1 366.1911 0.04
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  53.0386 2497.8 4
  55.0541 8589.8 15
  67.0542 4865.7 8
  70.0651 73182.3 131
  79.0543 13719.5 24
  81.0699 11638.9 20
  83.0492 15657.9 28
  91.0543 2465 4
  93.0696 3587.7 6
  94.0652 17298.1 31
  95.0493 2634 4
  96.0808 10025.8 18
  97.0649 7299 13
  98.06 4961.3 8
  99.0443 3912.6 7
  101.0597 19711.6 35
  107.0491 91592.1 164
  107.0855 50635.8 91
  108.0808 4645.3 8
  109.0647 10377.2 18
  109.1012 17843.3 32
  110.0599 5955.7 10
  112.0755 2135.6 3
  116.0707 12101.8 21
  120.0807 7862.3 14
  122.0601 147109.7 264
  122.0964 44290.4 79
  123.0632 7768.5 13
  123.0678 15181.1 27
  124.0757 28066.5 50
  125.0597 34793.2 62
  125.084 3172.5 5
  125.0961 54480.6 97
  135.0805 42607.8 76
  137.0598 2441.7 4
  137.0837 6312.5 11
  137.0962 7864.3 14
  138.0914 4035.8 7
  140.0705 19038.8 34
  140.1068 8373.4 15
  150.0913 158805.1 285
  152.107 2739.2 4
  153.091 91722.1 164
  154.0943 4909.2 8
  163.0756 2717.2 4
  166.0864 2727.6 4
  168.1019 555467.2 999
  169.1052 32051 57
  181.0861 6446 11
  250.1447 2455.2 4
  268.1536 2311.5 4
  304.1909 3859.6 6
  366.1911 48136.5 86
//