ACCESSION: MSBNK-NaToxAq-NA000600
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 65%; 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 65 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$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: splash10-01b9-2900000000-7935dcfa33093839464f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.36
55.0541 C4H7+ 1 55.0542 -2.27
67.0541 C5H7+ 1 67.0542 -1.94
70.0651 C4H8N+ 1 70.0651 -0.99
79.0542 C6H7+ 1 79.0542 -0.13
81.0699 C6H9+ 1 81.0699 0
83.0491 C5H7O+ 1 83.0491 -0.42
91.0541 C7H7+ 1 91.0542 -1.26
93.0697 C7H9+ 1 93.0699 -2.39
94.0651 C6H8N+ 1 94.0651 -0.44
95.0492 C6H7O+ 1 95.0491 0.69
96.0807 C6H10N+ 1 96.0808 -0.31
97.0647 C6H9O+ 1 97.0648 -0.92
98.06 C5H8NO+ 1 98.06 -0.46
101.0596 C5H9O2+ 1 101.0597 -0.58
107.0491 C7H7O+ 1 107.0491 -0.51
107.0727 C7H9N+ 1 107.073 -2.42
107.0855 C8H11+ 1 107.0855 -0.53
108.0805 C7H10N+ 1 108.0808 -2.92
109.0647 C7H9O+ 1 109.0648 -0.61
109.1011 C8H13+ 1 109.1012 -0.75
110.0599 C6H8NO+ 1 110.06 -1.14
112.0758 C6H10NO+ 1 112.0757 0.65
116.0707 C5H10NO2+ 1 116.0706 1.08
120.0807 C8H10N+ 1 120.0808 -0.97
122.06 C7H8NO+ 1 122.06 -0.24
122.0963 C8H12N+ 1 122.0964 -0.81
123.0679 C7H9NO+ 1 123.0679 -0.11
124.0756 C7H10NO+ 1 124.0757 -0.43
125.0596 C7H9O2+ 1 125.0597 -0.57
125.0961 C8H13O+ 1 125.0961 -0.22
135.0804 C9H11O+ 1 135.0804 -0.66
137.0834 C8H11NO+ 1 137.0835 -1.13
138.0916 C8H12NO+ 1 138.0913 1.61
140.0705 C7H10NO2+ 1 140.0706 -0.91
140.1068 C8H14NO+ 1 140.107 -1.08
150.0913 C9H12NO+ 1 150.0913 -0.5
153.091 C9H13O2+ 1 153.091 -0.21
168.1019 C9H14NO2+ 1 168.1019 -0.27
169.1054 C4H15N3O4+ 1 169.1057 -2.1
366.1917 C19H28NO6+ 1 366.1911 1.54
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.0385 3328.6 12
55.0541 3348.2 12
67.0541 2750.5 10
70.0651 81988.2 298
79.0542 16298.2 59
81.0699 12397.3 45
83.0491 9260.7 33
91.0541 4392 15
93.0697 2308.1 8
94.0651 17968.1 65
95.0492 3022.6 11
96.0807 9392.8 34
97.0647 7109.8 25
98.06 5497 20
101.0596 11669.1 42
107.0491 54444.2 198
107.0727 4864 17
107.0855 30987.2 112
108.0805 2753.5 10
109.0647 6351.9 23
109.1011 9415.4 34
110.0599 7094.2 25
112.0758 2346.5 8
116.0707 4478.8 16
120.0807 5101.5 18
122.06 87032.2 316
122.0963 26744.9 97
123.0679 9070.5 33
124.0756 12473 45
125.0596 17543.2 63
125.0961 26935.4 98
135.0804 19838.2 72
137.0834 5244.6 19
138.0916 2853.5 10
140.0705 28735.2 104
140.1068 3334.2 12
150.0913 49067.4 178
153.091 19742.5 71
168.1019 274461.9 999
169.1054 3427.8 12
366.1917 2764.5 10
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