ACCESSION: MSBNK-NaToxAq-NA000599
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (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: splash10-0gb9-0901000000-acb31566e2899158099c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0652 C6H8N+ 1 94.0651 1.1
106.0652 C7H8N+ 1 106.0651 0.33
107.0494 C7H7O+ 1 107.0491 2.62
107.0731 C7H9N+ 1 107.073 1.14
107.0856 C8H11+ 1 107.0855 0.9
108.0808 C7H10N+ 1 108.0808 -0.02
109.0649 C7H9O+ 1 109.0648 0.93
109.1013 C8H13+ 1 109.1012 1.06
116.0704 C5H10NO2+ 1 116.0706 -1.81
117.0574 C8H7N+ 1 117.0573 1.18
120.0809 C8H10N+ 1 120.0808 1.38
121.0888 C8H11N+ 1 121.0886 1.89
122.0601 C7H8NO+ 1 122.06 0.89
122.0965 C8H12N+ 1 122.0964 0.57
123.0679 C7H9NO+ 1 123.0679 0.51
124.0757 C7H10NO+ 1 124.0757 0.18
125.0598 C7H9O2+ 1 125.0597 0.52
125.0833 C7H11NO+ 1 125.0835 -1.9
125.0963 C8H13O+ 1 125.0961 1.67
132.0809 C9H10N+ 1 132.0808 1.19
134.0602 C8H8NO+ 1 134.06 0.97
135.0674 C8H9NO+ 1 135.0679 -3.35
135.0806 C9H11O+ 1 135.0804 1.04
136.0754 C8H10NO+ 1 136.0757 -2.11
137.0597 C8H9O2+ 1 137.0597 0.03
137.0836 C8H11NO+ 1 137.0835 0.54
137.0962 C9H13O+ 1 137.0961 0.86
138.0915 C8H12NO+ 1 138.0913 1.06
140.0705 C7H10NO2+ 1 140.0706 -0.59
140.107 C8H14NO+ 1 140.107 0.33
148.0757 C9H10NO+ 1 148.0757 -0.17
150.0914 C9H12NO+ 1 150.0913 0.42
151.0948 C4H13N3O3+ 1 151.0951 -2.17
153.091 C9H13O2+ 1 153.091 -0.01
163.0756 C10H11O2+ 1 163.0754 1.39
168.102 C9H14NO2+ 1 168.1019 0.55
181.0858 C10H13O3+ 1 181.0859 -0.66
186.1125 C9H16NO3+ 1 186.1125 0.21
199.0967 C10H15O4+ 1 199.0965 1.14
220.1334 C13H18NO2+ 1 220.1332 0.72
248.1282 C14H18NO3+ 1 248.1281 0.25
250.1437 C14H20NO3+ 1 250.1438 -0.34
268.1544 C14H22NO4+ 1 268.1543 0.18
304.1909 C18H26NO3+ 1 304.1907 0.64
318.1702 C18H24NO4+ 1 318.17 0.67
320.1496 C17H22NO5+ 1 320.1492 1.09
320.1857 C18H26NO4+ 1 320.1856 0.21
322.2013 C18H28NO4+ 1 322.2013 -0.06
330.1704 C19H24NO4+ 1 330.17 1.12
338.1964 C18H28NO5+ 1 338.1962 0.66
348.1808 C19H26NO5+ 1 348.1805 0.73
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
94.0652 6256.7 5
106.0652 7850.4 6
107.0494 3855.8 3
107.0731 10590.8 9
107.0856 15500.3 13
108.0808 8152.6 7
109.0649 7671.1 6
109.1013 3438 3
116.0704 2650.5 2
117.0574 9990.9 8
120.0809 12646.4 11
121.0888 2260.3 2
122.0601 232552.5 205
122.0965 113965.8 100
123.0679 16585 14
124.0757 67640.9 59
125.0598 55652.5 49
125.0833 3819.3 3
125.0963 14794.2 13
132.0809 12467.5 11
134.0602 4710 4
135.0674 3166.1 2
135.0806 30110.2 26
136.0754 3162.9 2
137.0597 9345.6 8
137.0836 46676.6 41
137.0962 6605.1 5
138.0915 17591.3 15
140.0705 5487.7 4
140.107 8763.8 7
148.0757 5438.8 4
150.0914 991427.6 877
151.0948 4050.3 3
153.091 78557.7 69
163.0756 5407.4 4
168.102 1128210.2 999
181.0858 10692 9
186.1125 15886.2 14
199.0967 7990.3 7
220.1334 24119.4 21
248.1282 13944.3 12
250.1437 20370.5 18
268.1544 34909.1 30
304.1909 60752.7 53
318.1702 32243.1 28
320.1496 12533.2 11
320.1857 43939 38
322.2013 15511 13
330.1704 13304.3 11
338.1964 94665.6 83
348.1808 135658.9 120
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