ACCESSION: MSBNK-NaToxAq-NA000546
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 40%; 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 128
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 40 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.974 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 366.1909
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: splash10-014i-0904000000-e338e7bfeded5b865efd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.31
81.0698 C6H9+ 1 81.0699 -0.46
83.0492 C5H7O+ 1 83.0491 0.27
94.0652 C6H8N+ 1 94.0651 0.4
101.0598 C5H9O2+ 1 101.0597 0.56
107.0491 C7H7O+ 1 107.0491 -0.44
107.0855 C8H11+ 1 107.0855 -0.02
109.0647 C7H9O+ 1 109.0648 -0.51
109.1012 C8H13+ 1 109.1012 -0.03
116.0707 C5H10NO2+ 1 116.0706 1.06
122.06 C7H8NO+ 1 122.06 -0.13
122.0964 C8H12N+ 1 122.0964 0.17
123.068 C7H9NO+ 1 123.0679 0.72
124.0757 C7H10NO+ 1 124.0757 -0.05
125.0597 C7H9O2+ 1 125.0597 -0.03
125.0961 C8H13O+ 1 125.0961 0.21
135.0804 C9H11O+ 1 135.0804 -0.22
137.0596 C8H9O2+ 1 137.0597 -0.51
137.0832 C8H11NO+ 1 137.0835 -2.22
137.096 C9H13O+ 1 137.0961 -0.35
140.1071 C8H14NO+ 1 140.107 0.62
150.0913 C9H12NO+ 1 150.0913 -0.05
153.091 C9H13O2+ 1 153.091 -0.06
168.1019 C9H14NO2+ 1 168.1019 -0.11
181.0858 C10H13O3+ 1 181.0859 -0.62
186.1125 C9H16NO3+ 1 186.1125 0.29
199.0964 C10H15O4+ 1 199.0965 -0.34
268.154 C14H22NO4+ 1 268.1543 -1.39
304.1904 C18H26NO3+ 1 304.1907 -0.9
338.1961 C18H28NO5+ 1 338.1962 -0.17
348.1811 C19H26NO5+ 1 348.1805 1.71
366.1912 C19H28NO6+ 1 366.1911 0.22
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
70.0651 2277 11
81.0698 1761.7 9
83.0492 2040.8 10
94.0652 1977.8 10
101.0598 3955.7 20
107.0491 11261.2 57
107.0855 6181 31
109.0647 1569 8
109.1012 3697.9 19
116.0707 3771.8 19
122.06 16250.3 83
122.0964 7339.3 37
123.068 1313.7 6
124.0757 6920.9 35
125.0597 7973.9 40
125.0961 8018.1 41
135.0804 11352.5 58
137.0596 842.8 4
137.0832 1032.3 5
137.096 1639 8
140.1071 1837.5 9
150.0913 66165.2 340
153.091 43498.3 223
168.1019 176863.2 908
181.0858 4392.6 22
186.1125 1496.4 7
199.0964 2641.1 13
268.154 949.2 4
304.1904 1671.8 8
338.1961 2229.6 11
348.1811 1940.4 9
366.1912 194407 999
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