ACCESSION: MSBNK-NaToxAq-NA003159
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-014i-1900000000-b71ccd2af320be7592b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.72
55.0541 C4H7+ 1 55.0542 -2.58
59.0491 C3H7O+ 1 59.0491 -0.98
67.0542 C5H7+ 1 67.0542 -0.4
68.0493 C4H6N+ 1 68.0495 -2.47
69.0334 C4H5O+ 1 69.0335 -1.24
69.0699 C5H9+ 1 69.0699 -0.04
70.0651 C4H8N+ 1 70.0651 -0.97
77.0388 C6H5+ 1 77.0386 2.55
79.0542 C6H7+ 1 79.0542 -0.36
81.0335 C5H5O+ 1 81.0335 0.16
81.0699 C6H9+ 1 81.0699 -0.33
82.0652 C5H8N+ 1 82.0651 0.32
83.0492 C5H7O+ 1 83.0491 0.16
91.0543 C7H7+ 1 91.0542 0.7
93.0698 C7H9+ 1 93.0699 -0.33
94.0651 C6H8N+ 1 94.0651 -0.24
95.0492 C6H7O+ 1 95.0491 0.54
95.0857 C7H11+ 1 95.0855 1.81
96.0807 C6H10N+ 1 96.0808 -0.41
97.0283 C5H5O2+ 1 97.0284 -1.43
97.0647 C6H9O+ 1 97.0648 -0.49
98.06 C5H8NO+ 1 98.06 -0.23
99.0441 C5H7O2+ 1 99.0441 0.23
100.0759 C5H10NO+ 1 100.0757 2.15
101.0596 C5H9O2+ 1 101.0597 -0.67
105.0697 C8H9+ 1 105.0699 -1.53
107.0491 C7H7O+ 1 107.0491 -0.49
107.0729 C7H9N+ 1 107.073 -0.61
107.0855 C8H11+ 1 107.0855 -0.5
108.0568 C7H8O+ 1 108.057 -1.47
108.0807 C7H10N+ 1 108.0808 -0.53
109.0648 C7H9O+ 1 109.0648 -0.19
109.1011 C8H13+ 1 109.1012 -0.62
110.06 C6H8NO+ 1 110.06 -0.5
111.0441 C6H7O2+ 1 111.0441 0.39
111.0802 C7H11O+ 1 111.0804 -2.09
112.0756 C6H10NO+ 1 112.0757 -0.74
116.0706 C5H10NO2+ 1 116.0706 -0.2
117.0572 C8H7N+ 1 117.0573 -1.27
117.0696 C9H9+ 1 117.0699 -2.33
120.0807 C8H10N+ 1 120.0808 -0.25
121.0889 C8H11N+ 1 121.0886 2.16
122.06 C7H8NO+ 1 122.06 -0.28
122.0964 C8H12N+ 1 122.0964 -0.54
123.0678 C7H9NO+ 1 123.0679 -0.64
124.0757 C7H10NO+ 1 124.0757 -0.32
125.0596 C7H9O2+ 1 125.0597 -0.51
125.0835 C7H11NO+ 1 125.0835 0.23
125.096 C8H13O+ 1 125.0961 -0.46
126.0912 C7H12NO+ 1 126.0913 -1.22
132.0807 C9H10N+ 1 132.0808 -0.48
135.0804 C9H11O+ 1 135.0804 -0.54
136.0757 C8H10NO+ 1 136.0757 0.38
137.0596 C8H9O2+ 1 137.0597 -0.58
137.0835 C8H11NO+ 1 137.0835 -0.29
137.096 C9H13O+ 1 137.0961 -0.31
138.0913 C8H12NO+ 1 138.0913 -0.07
139.075 C8H11O2+ 1 139.0754 -2.23
140.0706 C7H10NO2+ 1 140.0706 -0.35
140.1069 C8H14NO+ 1 140.107 -0.3
148.0754 C9H10NO+ 1 148.0757 -1.71
150.0913 C9H12NO+ 1 150.0913 -0.28
152.1066 C9H14NO+ 1 152.107 -2.69
153.0909 C9H13O2+ 1 153.091 -0.55
166.087 C9H12NO2+ 1 166.0863 4.78
168.1018 C9H14NO2+ 1 168.1019 -0.45
181.086 C10H13O3+ 1 181.0859 0.58
186.1125 C9H16NO3+ 1 186.1125 0.36
250.1437 C14H20NO3+ 1 250.1438 -0.37
366.191 C19H28NO6+ 1 366.1911 -0.38
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0384 3227.7 4
55.0541 7296.8 10
59.0491 1796.1 2
67.0542 9274.5 12
68.0493 1537.6 2
69.0334 2926.9 4
69.0699 1479.7 2
70.0651 123714.8 172
77.0388 2593.8 3
79.0542 25078.7 35
81.0335 4262.9 5
81.0699 24635.1 34
82.0652 2514.3 3
83.0492 20387 28
91.0543 7743.4 10
93.0698 4900.3 6
94.0651 31789.7 44
95.0492 9739.4 13
95.0857 1733.9 2
96.0807 15954.5 22
97.0283 1770 2
97.0647 15575.5 21
98.06 10908 15
99.0441 6778.2 9
100.0759 1095.6 1
101.0596 27377.9 38
105.0697 3348.2 4
107.0491 134848.4 188
107.0729 9476.6 13
107.0855 82166.6 114
108.0568 3004.4 4
108.0807 7264.3 10
109.0648 14529.7 20
109.1011 26603 37
110.06 11733 16
111.0441 3711.2 5
111.0802 5149.7 7
112.0756 2260 3
116.0706 12704.4 17
117.0572 1378.5 1
117.0696 1718 2
120.0807 11340.5 15
121.0889 3325.9 4
122.06 225167.3 314
122.0964 67643.3 94
123.0678 21891.7 30
124.0757 42120.7 58
125.0596 46347.5 64
125.0835 5479.6 7
125.096 73935.4 103
126.0912 3024.1 4
132.0807 3184.4 4
135.0804 62169.5 86
136.0757 1461.6 2
137.0596 4371.5 6
137.0835 13099.8 18
137.096 9503.8 13
138.0913 6650.4 9
139.075 2465.6 3
140.0706 52573.8 73
140.1069 9726.1 13
148.0754 2400.6 3
150.0913 168613.8 235
152.1066 3511.2 4
153.0909 90846.7 126
166.087 1783.4 2
168.1018 714827.4 999
181.086 4576.9 6
186.1125 2803.1 3
250.1437 3080.3 4
366.191 64270.8 89
//
