ACCESSION: MSBNK-NaToxAq-NA000549
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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: splash10-0gb9-0901000000-869483097deede6c33a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0809 C7H10N+ 1 108.0808 1.26
117.0574 C8H7N+ 1 117.0573 0.64
122.0602 C7H8NO+ 1 122.06 0.93
122.0965 C8H12N+ 1 122.0964 0.86
123.0678 C7H9NO+ 1 123.0679 -0.27
124.0758 C7H10NO+ 1 124.0757 0.88
125.0599 C7H9O2+ 1 125.0597 1.68
125.0964 C8H13O+ 1 125.0961 2.22
132.0808 C9H10N+ 1 132.0808 -0.12
134.0603 C8H8NO+ 1 134.06 2.2
135.0805 C9H11O+ 1 135.0804 0.34
137.0835 C8H11NO+ 1 137.0835 0.11
138.0916 C8H12NO+ 1 138.0913 1.86
150.0915 C9H12NO+ 1 150.0913 0.87
153.0912 C9H13O2+ 1 153.091 1.04
168.1021 C9H14NO2+ 1 168.1019 1.16
181.0855 C10H13O3+ 1 181.0859 -2.05
186.1123 C9H16NO3+ 1 186.1125 -1.1
220.1341 C13H18NO2+ 1 220.1332 3.91
248.1291 C14H18NO3+ 1 248.1281 3.81
250.144 C14H20NO3+ 1 250.1438 0.87
268.1544 C14H22NO4+ 1 268.1543 0.31
304.1909 C18H26NO3+ 1 304.1907 0.7
318.1701 C18H24NO4+ 1 318.17 0.39
320.1493 C17H22NO5+ 1 320.1492 0.06
320.1857 C18H26NO4+ 1 320.1856 0.13
322.2021 C18H28NO4+ 1 322.2013 2.52
330.1685 C19H24NO4+ 1 330.17 -4.56
338.1968 C18H28NO5+ 1 338.1962 1.73
348.1808 C19H26NO5+ 1 348.1805 0.66
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
108.0809 1441.3 9
117.0574 1699.1 10
122.0602 35320.4 223
122.0965 16378.6 103
123.0678 1446.5 9
124.0758 7975.3 50
125.0599 6880.8 43
125.0964 2389.4 15
132.0808 1837.8 11
134.0603 1181.8 7
135.0805 4360.2 27
137.0835 6202 39
138.0916 2577.4 16
150.0915 139270.6 879
153.0912 9299.1 58
168.1021 158131.7 999
181.0855 1624.4 10
186.1123 1725.5 10
220.1341 2238.7 14
248.1291 1909 12
250.144 2091.9 13
268.1544 4554.6 28
304.1909 6843.7 43
318.1701 3671.9 23
320.1493 2729.8 17
320.1857 5929.4 37
322.2021 2147.8 13
330.1685 1553.3 9
338.1968 12012.9 75
348.1808 19813.8 125
//
