ACCESSION: MSBNK-NaToxAq-NA000695
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 70%; 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 158
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.949 min
AC$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: splash10-0gb9-0901000000-80489e408669005a5710
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0649 C6H8N+ 1 94.0651 -2.73
106.0651 C7H8N+ 1 106.0651 -0.22
107.0729 C7H9N+ 1 107.073 -0.55
107.0855 C8H11+ 1 107.0855 -0.07
108.0807 C7H10N+ 1 108.0808 -0.69
109.0648 C7H9O+ 1 109.0648 0.15
116.0706 C5H10NO2+ 1 116.0706 0.2
117.0574 C8H7N+ 1 117.0573 0.9
120.0808 C8H10N+ 1 120.0808 -0.21
122.0601 C7H8NO+ 1 122.06 0.2
122.0964 C8H12N+ 1 122.0964 -0.12
123.0679 C7H9NO+ 1 123.0679 0.08
124.0757 C7H10NO+ 1 124.0757 -0.07
125.0597 C7H9O2+ 1 125.0597 -0.16
125.0961 C8H13O+ 1 125.0961 -0.04
132.081 C9H10N+ 1 132.0808 1.51
134.0601 C8H8NO+ 1 134.06 0.6
135.068 C8H9NO+ 1 135.0679 1.13
135.0804 C9H11O+ 1 135.0804 -0.24
137.0594 C8H9O2+ 1 137.0597 -2.24
137.0835 C8H11NO+ 1 137.0835 0.05
137.0959 C9H13O+ 1 137.0961 -1.08
138.0913 C8H12NO+ 1 138.0913 0.02
140.0707 C7H10NO2+ 1 140.0706 0.77
140.1068 C8H14NO+ 1 140.107 -1.69
148.0756 C9H10NO+ 1 148.0757 -0.46
150.0913 C9H12NO+ 1 150.0913 -0.17
151.0945 C4H13N3O3+ 1 151.0951 -4.06
153.0909 C9H13O2+ 1 153.091 -0.56
163.0759 C10H11O2+ 1 163.0754 3.03
168.1019 C9H14NO2+ 1 168.1019 -0.04
169.1051 C4H15N3O4+ 1 169.1057 -3.67
181.086 C10H13O3+ 1 181.0859 0.47
186.1127 C9H16NO3+ 1 186.1125 1.13
199.0964 C10H15O4+ 1 199.0965 -0.59
220.1333 C13H18NO2+ 1 220.1332 0.28
232.1326 C14H18NO2+ 1 232.1332 -2.43
248.1282 C14H18NO3+ 1 248.1281 0.12
250.1435 C14H20NO3+ 1 250.1438 -0.9
268.1542 C14H22NO4+ 1 268.1543 -0.38
302.1748 C18H24NO3+ 1 302.1751 -0.86
304.1906 C18H26NO3+ 1 304.1907 -0.42
318.17 C18H24NO4+ 1 318.17 0.16
320.1493 C17H22NO5+ 1 320.1492 0.31
320.1857 C18H26NO4+ 1 320.1856 0.28
322.201 C18H28NO4+ 1 322.2013 -1.02
330.1697 C19H24NO4+ 1 330.17 -0.91
338.1964 C18H28NO5+ 1 338.1962 0.59
348.1805 C19H26NO5+ 1 348.1805 -0.19
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
94.0649 3048.7 6
106.0651 2943.7 5
107.0729 4498.5 9
107.0855 5598.2 11
108.0807 5623.7 11
109.0648 3619.2 7
116.0706 2178.9 4
117.0574 5896.9 11
120.0808 4894.1 9
122.0601 108018 219
122.0964 52049.9 105
123.0679 7781.1 15
124.0757 29146.2 59
125.0597 25476.8 51
125.0961 8224.8 16
132.081 3899.4 7
134.0601 2068.9 4
135.068 1635.8 3
135.0804 12511 25
137.0594 3604.3 7
137.0835 24131.6 48
137.0959 2250.2 4
138.0913 7971.1 16
140.0707 2787.6 5
140.1068 3946.5 8
148.0756 2109.2 4
150.0913 445768.4 904
151.0945 2813.2 5
153.0909 36455.1 73
163.0759 1394.4 2
168.1019 492586.7 999
169.1051 3135.2 6
181.086 4538.1 9
186.1127 6652.3 13
199.0964 2457.4 4
220.1333 10888.8 22
232.1326 1624.8 3
248.1282 6858.7 13
250.1435 8906.8 18
268.1542 16281.1 33
302.1748 1705.6 3
304.1906 25321.8 51
318.17 13674 27
320.1493 5282.4 10
320.1857 21511.7 43
322.201 6281.5 12
330.1697 4186 8
338.1964 41580.7 84
348.1805 56084.1 113
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