ACCESSION: MSBNK-NaToxAq-NA003527
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-006x-9600000000-783007cd3bf0c1aac6ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.02
  55.0542 C4H7+ 1 55.0542 -0.61
  65.0385 C5H5+ 1 65.0386 -1.9
  67.0541 C5H7+ 1 67.0542 -1.15
  68.0493 C4H6N+ 1 68.0495 -2.55
  69.0335 C4H5O+ 1 69.0335 -0.33
  69.0699 C5H9+ 1 69.0699 -0.13
  70.065 C4H8N+ 1 70.0651 -1.18
  71.049 C4H7O+ 1 71.0491 -2.06
  77.0385 C6H5+ 1 77.0386 -0.58
  79.0542 C6H7+ 1 79.0542 -0.64
  80.0494 C5H6N+ 1 80.0495 -1.49
  81.0334 C5H5O+ 1 81.0335 -1.74
  81.0573 C5H7N+ 1 81.0573 -0.3
  81.0698 C6H9+ 1 81.0699 -0.81
  82.0651 C5H8N+ 1 82.0651 -0.45
  83.0491 C5H7O+ 1 83.0491 -0.8
  84.0807 C5H10N+ 1 84.0808 -0.92
  91.0541 C7H7+ 1 91.0542 -0.88
  92.0493 C6H6N+ 1 92.0495 -1.77
  93.0571 C6H7N+ 1 93.0573 -1.85
  93.0699 C7H9+ 1 93.0699 0.17
  94.065 C6H8N+ 1 94.0651 -0.87
  95.049 C6H7O+ 1 95.0491 -1.2
  95.0731 C6H9N+ 1 95.073 1.63
  96.0446 C5H6NO+ 1 96.0444 2.34
  96.0807 C6H10N+ 1 96.0808 -0.93
  97.0284 C5H5O2+ 1 97.0284 -0.05
  97.0647 C6H9O+ 1 97.0648 -1.32
  98.0599 C5H8NO+ 1 98.06 -1.03
  101.0596 C5H9O2+ 1 101.0597 -0.69
  105.0698 C8H9+ 1 105.0699 -0.53
  106.0651 C7H8N+ 1 106.0651 -0.35
  107.049 C7H7O+ 1 107.0491 -0.92
  107.0729 C7H9N+ 1 107.073 -0.84
  107.0854 C8H11+ 1 107.0855 -0.79
  108.0807 C7H10N+ 1 108.0808 -0.96
  109.0521 C6H7NO+ 1 109.0522 -1
  109.0645 C7H9O+ 1 109.0648 -2.92
  109.1008 C8H13+ 1 109.1012 -3.42
  110.0599 C6H8NO+ 1 110.06 -1.05
  111.044 C6H7O2+ 1 111.0441 -0.64
  112.0756 C6H10NO+ 1 112.0757 -1.16
  115.054 C9H7+ 1 115.0542 -1.94
  117.0574 C8H7N+ 1 117.0573 0.61
  117.0698 C9H9+ 1 117.0699 -0.33
  120.0807 C8H10N+ 1 120.0808 -0.78
  121.0883 C8H11N+ 1 121.0886 -2.15
  122.0599 C7H8NO+ 1 122.06 -0.92
  122.0963 C8H12N+ 1 122.0964 -0.99
  123.0678 C7H9NO+ 1 123.0679 -0.66
  124.0756 C7H10NO+ 1 124.0757 -0.65
  125.0596 C7H9O2+ 1 125.0597 -0.95
  125.0835 C7H11NO+ 1 125.0835 -0.09
  125.0961 C8H13O+ 1 125.0961 0.32
  132.0805 C9H10N+ 1 132.0808 -2.32
  134.0596 C8H8NO+ 1 134.06 -3.13
  135.0802 C9H11O+ 1 135.0804 -1.88
  137.0832 C8H11NO+ 1 137.0835 -2.5
  140.0705 C7H10NO2+ 1 140.0706 -0.76
  148.0757 C9H10NO+ 1 148.0757 -0.23
  150.0913 C9H12NO+ 1 150.0913 -0.04
  168.1018 C9H14NO2+ 1 168.1019 -0.65
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  53.0385 2634.5 13
  55.0542 2323.3 12
  65.0385 3269.3 17
  67.0541 22400.8 117
  68.0493 2761.9 14
  69.0335 7631.1 39
  69.0699 2122 11
  70.065 191174.5 999
  71.049 1365.7 7
  77.0385 29361.1 153
  79.0542 82055.6 428
  80.0494 2451.5 12
  81.0334 3730.7 19
  81.0573 4445.5 23
  81.0698 21972.8 114
  82.0651 15163.5 79
  83.0491 9895.5 51
  84.0807 3139.4 16
  91.0541 40711.5 212
  92.0493 2026.5 10
  93.0571 5666.5 29
  93.0699 3719.2 19
  94.065 145462.6 760
  95.049 33777.1 176
  95.0731 1993.1 10
  96.0446 2585.7 13
  96.0807 21360.1 111
  97.0284 1830.3 9
  97.0647 9983.6 52
  98.0599 10289.8 53
  101.0596 2862.9 14
  105.0698 12853 67
  106.0651 5017.3 26
  107.049 30273.3 158
  107.0729 20308.7 106
  107.0854 27183.2 142
  108.0807 6819.1 35
  109.0521 1294.7 6
  109.0645 4488.8 23
  109.1008 2218.7 11
  110.0599 105870.2 553
  111.044 1256.7 6
  112.0756 7193.1 37
  115.054 2091 10
  117.0574 3771.8 19
  117.0698 1648.1 8
  120.0807 7544.3 39
  121.0883 2348.2 12
  122.0599 68592.8 358
  122.0963 13707.5 71
  123.0678 7087.1 37
  124.0756 5514.2 28
  125.0596 8956.4 46
  125.0835 965.6 5
  125.0961 4416.3 23
  132.0805 3089.7 16
  134.0596 1633.3 8
  135.0802 3978.6 20
  137.0832 2736.2 14
  140.0705 75683.8 395
  148.0757 1797.3 9
  150.0913 5237.7 27
  168.1018 52326.6 273
//