ACCESSION: MSBNK-NaToxAq-NA000692
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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: splash10-00xr-3900000000-a9dba45cc9d08499152e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.4
67.0542 C5H7+ 1 67.0542 -0.42
70.065 C4H8N+ 1 70.0651 -1.09
77.0386 C6H5+ 1 77.0386 -0.13
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 -0.06
83.0492 C5H7O+ 1 83.0491 0.62
91.0543 C7H7+ 1 91.0542 0.48
94.0651 C6H8N+ 1 94.0651 -0.38
95.0491 C6H7O+ 1 95.0491 -0.17
96.0808 C6H10N+ 1 96.0808 0.71
97.0647 C6H9O+ 1 97.0648 -0.75
105.0697 C8H9+ 1 105.0699 -2.1
107.0491 C7H7O+ 1 107.0491 -0.28
107.0729 C7H9N+ 1 107.073 -0.55
107.0855 C8H11+ 1 107.0855 -0.36
109.0647 C7H9O+ 1 109.0648 -0.69
109.101 C8H13+ 1 109.1012 -2.02
110.06 C6H8NO+ 1 110.06 -0.09
116.0711 C5H10NO2+ 1 116.0706 3.95
120.0809 C8H10N+ 1 120.0808 1.12
122.06 C7H8NO+ 1 122.06 -0.05
122.0964 C8H12N+ 1 122.0964 -0.37
123.0677 C7H9NO+ 1 123.0679 -0.98
124.0756 C7H10NO+ 1 124.0757 -0.5
125.0597 C7H9O2+ 1 125.0597 0.15
125.096 C8H13O+ 1 125.0961 -0.84
135.0804 C9H11O+ 1 135.0804 -0.47
137.083 C8H11NO+ 1 137.0835 -3.73
140.0705 C7H10NO2+ 1 140.0706 -0.53
150.0913 C9H12NO+ 1 150.0913 -0.38
153.091 C9H13O2+ 1 153.091 0.04
168.1019 C9H14NO2+ 1 168.1019 -0.22
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0541 5834.1 26
67.0542 8077 36
70.065 108521.1 494
77.0386 4475.6 20
79.0542 30618.9 139
81.0699 13733.8 62
83.0492 6738.5 30
91.0543 6996.1 31
94.0651 36657.3 167
95.0491 12800.9 58
96.0808 10121.5 46
97.0647 6421.3 29
105.0697 4488.9 20
107.0491 49767.6 226
107.0729 8529.9 38
107.0855 33856.2 154
109.0647 5734 26
109.101 6743.1 30
110.06 19700.2 89
116.0711 3665.6 16
120.0809 6482.6 29
122.06 94056.2 428
122.0964 22282.4 101
123.0677 7063 32
124.0756 9755.3 44
125.0597 16761.5 76
125.096 18557.3 84
135.0804 15426 70
137.083 5344.8 24
140.0705 52362.1 238
150.0913 25694 117
153.091 5642.8 25
168.1019 219033.2 999
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