ACCESSION: MSBNK-NaToxAq-NA000771
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 90%; 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 178
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 90 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.910 min
AC$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: splash10-0gb9-0901000000-18418696ad3d467251bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.073 C7H9N+ 1 107.073 0.86
107.0858 C8H11+ 1 107.0855 2.19
117.0574 C8H7N+ 1 117.0573 0.65
120.0809 C8H10N+ 1 120.0808 0.97
122.0601 C7H8NO+ 1 122.06 0.27
122.0964 C8H12N+ 1 122.0964 -0.05
123.0678 C7H9NO+ 1 123.0679 -0.22
124.0757 C7H10NO+ 1 124.0757 -0.19
125.0597 C7H9O2+ 1 125.0597 -0.01
125.0961 C8H13O+ 1 125.0961 0.04
132.081 C9H10N+ 1 132.0808 1.85
134.0599 C8H8NO+ 1 134.06 -0.75
135.0801 C9H11O+ 1 135.0804 -2.2
137.0598 C8H9O2+ 1 137.0597 0.69
137.0834 C8H11NO+ 1 137.0835 -0.8
137.0956 C9H13O+ 1 137.0961 -3.83
138.0912 C8H12NO+ 1 138.0913 -0.82
140.0704 C7H10NO2+ 1 140.0706 -1.67
140.1065 C8H14NO+ 1 140.107 -3.15
150.0913 C9H12NO+ 1 150.0913 0
153.091 C9H13O2+ 1 153.091 -0.11
168.102 C9H14NO2+ 1 168.1019 0.3
181.0858 C10H13O3+ 1 181.0859 -0.7
220.1331 C13H18NO2+ 1 220.1332 -0.63
248.128 C14H18NO3+ 1 248.1281 -0.57
250.1438 C14H20NO3+ 1 250.1438 0.06
268.1551 C14H22NO4+ 1 268.1543 2.7
304.1905 C18H26NO3+ 1 304.1907 -0.88
318.1704 C18H24NO4+ 1 318.17 1.18
320.1485 C17H22NO5+ 1 320.1492 -2.49
320.1856 C18H26NO4+ 1 320.1856 -0.23
330.1689 C19H24NO4+ 1 330.17 -3.42
338.1961 C18H28NO5+ 1 338.1962 -0.23
348.1807 C19H26NO5+ 1 348.1805 0.35
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
107.073 1569.7 10
107.0858 1071 6
117.0574 1389.3 8
120.0809 1346.6 8
122.0601 31133.4 199
122.0964 15650.2 100
123.0678 2229.3 14
124.0757 7859.5 50
125.0597 7618.4 48
125.0961 2302.5 14
132.081 1416.9 9
134.0599 1285.6 8
135.0801 3572 22
137.0598 1982.5 12
137.0834 7138.8 45
137.0956 1353.4 8
138.0912 2400.8 15
140.0704 1258.7 8
140.1065 2316.9 14
150.0913 137797.9 884
153.091 11482.4 73
168.102 155577.4 999
181.0858 1611.8 10
220.1331 4279 27
248.128 1876.4 12
250.1438 2760.4 17
268.1551 5509 35
304.1905 8392.6 53
318.1704 4363 28
320.1485 1700.2 10
320.1856 5977.9 38
330.1689 1416.9 9
338.1961 11656.6 74
348.1807 18148.3 116
//
