ACCESSION: MSBNK-NaToxAq-NA003528
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 6.359 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 366.1908
MS$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$SPLASH: splash10-006x-9500000000-96f132bc90d6155b94d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.28
  65.0385 C5H5+ 1 65.0386 -1.9
  67.0541 C5H7+ 1 67.0542 -1.83
  68.0492 C4H6N+ 1 68.0495 -3.67
  69.0334 C4H5O+ 1 69.0335 -1.88
  69.0698 C5H9+ 1 69.0699 -1.12
  70.065 C4H8N+ 1 70.0651 -1.72
  77.0385 C6H5+ 1 77.0386 -1.17
  79.0541 C6H7+ 1 79.0542 -1.12
  80.0492 C5H6N+ 1 80.0495 -2.92
  81.0333 C5H5O+ 1 81.0335 -2.02
  81.0573 C5H7N+ 1 81.0573 -0.3
  81.0698 C6H9+ 1 81.0699 -0.9
  82.065 C5H8N+ 1 82.0651 -1.38
  83.0491 C5H7O+ 1 83.0491 -0.8
  83.0727 C5H9N+ 1 83.073 -2.8
  84.0806 C5H10N+ 1 84.0808 -1.64
  91.0541 C7H7+ 1 91.0542 -1.29
  92.0499 C6H6N+ 1 92.0495 4.44
  92.062 C7H8+ 1 92.0621 -0.64
  93.0572 C6H7N+ 1 93.0573 -0.78
  93.0697 C7H9+ 1 93.0699 -1.88
  94.065 C6H8N+ 1 94.0651 -1.43
  95.049 C6H7O+ 1 95.0491 -1.6
  95.073 C6H9N+ 1 95.073 0.74
  96.0444 C5H6NO+ 1 96.0444 0.59
  96.0807 C6H10N+ 1 96.0808 -1.24
  97.0282 C5H5O2+ 1 97.0284 -1.7
  97.0647 C6H9O+ 1 97.0648 -1.08
  98.06 C5H8NO+ 1 98.06 -0.88
  101.0592 C5H9O2+ 1 101.0597 -4.84
  105.0697 C8H9+ 1 105.0699 -1.55
  106.0648 C7H8N+ 1 106.0651 -2.72
  107.049 C7H7O+ 1 107.0491 -1.42
  107.0728 C7H9N+ 1 107.073 -1.55
  107.0854 C8H11+ 1 107.0855 -1.08
  108.0806 C7H10N+ 1 108.0808 -1.81
  109.0647 C7H9O+ 1 109.0648 -0.96
  109.1017 C8H13+ 1 109.1012 4.77
  110.0599 C6H8NO+ 1 110.06 -1.4
  112.0755 C6H10NO+ 1 112.0757 -2.11
  115.0539 C9H7+ 1 115.0542 -2.81
  116.0703 C5H10NO2+ 1 116.0706 -2.84
  117.0572 C8H7N+ 1 117.0573 -0.96
  117.0696 C9H9+ 1 117.0699 -2.09
  120.0807 C8H10N+ 1 120.0808 -0.9
  121.0886 C8H11N+ 1 121.0886 0.37
  122.0599 C7H8NO+ 1 122.06 -1.42
  122.0963 C8H12N+ 1 122.0964 -1.3
  123.0677 C7H9NO+ 1 123.0679 -1.15
  124.0756 C7H10NO+ 1 124.0757 -0.89
  125.0595 C7H9O2+ 1 125.0597 -1.93
  125.0961 C8H13O+ 1 125.0961 0.01
  132.0806 C9H10N+ 1 132.0808 -1.28
  137.0833 C8H11NO+ 1 137.0835 -1.5
  140.0704 C7H10NO2+ 1 140.0706 -1.2
  150.0908 C9H12NO+ 1 150.0913 -3.3
  168.1017 C9H14NO2+ 1 168.1019 -1.1
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  55.054 2435.2 15
  65.0385 4912.3 30
  67.0541 20604.3 129
  68.0492 1375 8
  69.0334 3969.5 24
  69.0698 2116.9 13
  70.065 159309 999
  77.0385 28694.7 179
  79.0541 66053.8 414
  80.0492 2715.3 17
  81.0333 2746.1 17
  81.0573 6027.2 37
  81.0698 14889 93
  82.065 13627.4 85
  83.0491 7612.6 47
  83.0727 1369.4 8
  84.0806 2056 12
  91.0541 38668.1 242
  92.0499 1073.5 6
  92.062 1557.6 9
  93.0572 4054.1 25
  93.0697 3328.6 20
  94.065 124924.9 783
  95.049 26169.7 164
  95.073 1908.2 11
  96.0444 2322.3 14
  96.0807 18666.8 117
  97.0282 1540.6 9
  97.0647 6557.7 41
  98.06 6799.8 42
  101.0592 1270.4 7
  105.0697 10193.6 63
  106.0648 4868.4 30
  107.049 22818.6 143
  107.0728 15399.3 96
  107.0854 18087.2 113
  108.0806 6329.1 39
  109.0647 3384.2 21
  109.1017 1360.6 8
  110.0599 96012.3 602
  112.0755 6233.8 39
  115.0539 1555.2 9
  116.0703 1436.7 9
  117.0572 2792.5 17
  117.0696 1422.3 8
  120.0807 7317.6 45
  121.0886 2015.3 12
  122.0599 45753 286
  122.0963 10733.9 67
  123.0677 4891.6 30
  124.0756 2860 17
  125.0595 4585.8 28
  125.0961 1838.8 11
  132.0806 1838.5 11
  137.0833 1917.9 12
  140.0704 49869.1 312
  150.0908 4237.6 26
  168.1017 27140.8 170
//