ACCESSION: MSBNK-NaToxAq-NA003160
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 6.388 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$SPLASH: splash10-01b9-2900000000-2bf0b27f8177e0f4eba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -4.07
55.0541 C4H7+ 1 55.0542 -3.07
59.049 C3H7O+ 1 59.0491 -2.08
67.0542 C5H7+ 1 67.0542 -0.74
69.0334 C4H5O+ 1 69.0335 -2.01
69.0697 C5H9+ 1 69.0699 -1.92
70.065 C4H8N+ 1 70.0651 -1.19
77.0384 C6H5+ 1 77.0386 -1.81
79.0542 C6H7+ 1 79.0542 -0.56
81.0334 C5H5O+ 1 81.0335 -1.16
81.0573 C5H7N+ 1 81.0573 0.37
81.0699 C6H9+ 1 81.0699 -0.33
82.0651 C5H8N+ 1 82.0651 -0.24
83.0491 C5H7O+ 1 83.0491 -0.94
84.0809 C5H10N+ 1 84.0808 1.68
91.0542 C7H7+ 1 91.0542 -0.55
93.0699 C7H9+ 1 93.0699 0.33
94.0651 C6H8N+ 1 94.0651 -0.56
95.0491 C6H7O+ 1 95.0491 -0.5
95.0732 C6H9N+ 1 95.073 2.72
95.0854 C7H11+ 1 95.0855 -1.32
96.0807 C6H10N+ 1 96.0808 -1.04
97.0284 C5H5O2+ 1 97.0284 -0.48
97.0647 C6H9O+ 1 97.0648 -1.28
98.06 C5H8NO+ 1 98.06 -0.85
99.044 C5H7O2+ 1 99.0441 -0.16
100.0757 C5H10NO+ 1 100.0757 -0.36
101.0596 C5H9O2+ 1 101.0597 -0.9
105.0699 C8H9+ 1 105.0699 -0.15
107.0491 C7H7O+ 1 107.0491 -0.84
107.0729 C7H9N+ 1 107.073 -0.9
107.0854 C8H11+ 1 107.0855 -0.78
108.0568 C7H8O+ 1 108.057 -1.25
108.0807 C7H10N+ 1 108.0808 -0.81
109.0647 C7H9O+ 1 109.0648 -0.75
109.101 C8H13+ 1 109.1012 -1.25
110.06 C6H8NO+ 1 110.06 -0.57
111.0441 C6H7O2+ 1 111.0441 -0.02
111.0805 C7H11O+ 1 111.0804 0.18
112.0755 C6H10NO+ 1 112.0757 -2.04
116.0705 C5H10NO2+ 1 116.0706 -0.86
117.0572 C8H7N+ 1 117.0573 -0.81
117.0699 C9H9+ 1 117.0699 0.47
119.0491 C8H7O+ 1 119.0491 0.04
120.0807 C8H10N+ 1 120.0808 -0.37
121.0889 C8H11N+ 1 121.0886 2.1
122.06 C7H8NO+ 1 122.06 -0.65
122.0963 C8H12N+ 1 122.0964 -0.72
123.0677 C7H9NO+ 1 123.0679 -0.95
124.0756 C7H10NO+ 1 124.0757 -0.75
125.0596 C7H9O2+ 1 125.0597 -1.06
125.0832 C7H11NO+ 1 125.0835 -2.15
125.096 C8H13O+ 1 125.0961 -0.77
126.0912 C7H12NO+ 1 126.0913 -0.92
132.0808 C9H10N+ 1 132.0808 0.56
135.0804 C9H11O+ 1 135.0804 -0.54
137.0595 C8H9O2+ 1 137.0597 -1.36
137.0834 C8H11NO+ 1 137.0835 -0.51
137.0959 C9H13O+ 1 137.0961 -1.09
138.0913 C8H12NO+ 1 138.0913 -0.52
139.0752 C8H11O2+ 1 139.0754 -0.92
140.0705 C7H10NO2+ 1 140.0706 -0.57
140.1069 C8H14NO+ 1 140.107 -0.52
148.0756 C9H10NO+ 1 148.0757 -0.47
150.0912 C9H12NO+ 1 150.0913 -0.68
152.1067 C9H14NO+ 1 152.107 -1.89
153.0909 C9H13O2+ 1 153.091 -0.75
166.0855 C9H12NO2+ 1 166.0863 -4.41
168.1018 C9H14NO2+ 1 168.1019 -0.72
181.0852 C10H13O3+ 1 181.0859 -4.06
186.1122 C9H16NO3+ 1 186.1125 -1.61
250.1434 C14H20NO3+ 1 250.1438 -1.65
366.1909 C19H28NO6+ 1 366.1911 -0.54
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
53.0384 4831 8
55.0541 6505.3 10
59.049 2672.7 4
67.0542 9370.8 15
69.0334 3271.1 5
69.0697 1609.5 2
70.065 138083.5 231
77.0384 2335.3 3
79.0542 38067.8 63
81.0334 4236.4 7
81.0573 1468.5 2
81.0699 28318.5 47
82.0651 4557.9 7
83.0491 18324.9 30
84.0809 1289.9 2
91.0542 9166 15
93.0699 5957.3 9
94.0651 39602.2 66
95.0491 13253.9 22
95.0732 1241.1 2
95.0854 1691.5 2
96.0807 19219.9 32
97.0284 2367.6 3
97.0647 16885.3 28
98.06 11606.4 19
99.044 4796.3 8
100.0757 1413.1 2
101.0596 25408.6 42
105.0699 4359.4 7
107.0491 119614.3 200
107.0729 13050.8 21
107.0854 82183.2 137
108.0568 3417.6 5
108.0807 7709.3 12
109.0647 14602.4 24
109.101 24093.8 40
110.06 18497.8 31
111.0441 3766.7 6
111.0805 3747.2 6
112.0755 3127.1 5
116.0705 11817.3 19
117.0572 1976.3 3
117.0699 1667.7 2
119.0491 1297.5 2
120.0807 11236.5 18
121.0889 1962 3
122.06 207692.5 348
122.0963 59027.2 98
123.0677 18366.6 30
124.0756 27816.6 46
125.0596 41382.9 69
125.0832 4470.3 7
125.096 59667.7 100
126.0912 2811 4
132.0808 1810.2 3
135.0804 44599 74
137.0595 4722 7
137.0834 10270.4 17
137.0959 5957.8 9
138.0913 5772.3 9
139.0752 1289.1 2
140.0705 67764 113
140.1069 7712.2 12
148.0756 2858.6 4
150.0912 112005.1 187
152.1067 1951.4 3
153.0909 47017.4 78
166.0855 1603.3 2
168.1018 595640.1 999
181.0852 1554.8 2
186.1122 1513.5 2
250.1434 2103 3
366.1909 18086.5 30
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