ACCESSION: MSBNK-NaToxAq-NA000769
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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: splash10-0gb9-0901000000-10e4112116b2dfd69706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0654 C6H8N+ 1 94.0651 3.2
107.0489 C7H7O+ 1 107.0491 -2.43
107.073 C7H9N+ 1 107.073 0.72
107.0854 C8H11+ 1 107.0855 -0.73
117.0573 C8H7N+ 1 117.0573 0.13
120.0808 C8H10N+ 1 120.0808 0.21
122.0601 C7H8NO+ 1 122.06 0.65
122.0965 C8H12N+ 1 122.0964 0.32
123.0681 C7H9NO+ 1 123.0679 2.07
124.0757 C7H10NO+ 1 124.0757 0.06
125.0598 C7H9O2+ 1 125.0597 0.36
125.096 C8H13O+ 1 125.0961 -0.51
132.0809 C9H10N+ 1 132.0808 1.15
134.0601 C8H8NO+ 1 134.06 0.28
135.0806 C9H11O+ 1 135.0804 0.96
137.0595 C8H9O2+ 1 137.0597 -1.54
137.0836 C8H11NO+ 1 137.0835 0.31
137.096 C9H13O+ 1 137.0961 -0.71
138.0914 C8H12NO+ 1 138.0913 0.73
140.0704 C7H10NO2+ 1 140.0706 -1.67
140.1071 C8H14NO+ 1 140.107 0.45
150.0914 C9H12NO+ 1 150.0913 0.5
153.0911 C9H13O2+ 1 153.091 0.29
168.102 C9H14NO2+ 1 168.1019 0.85
181.0861 C10H13O3+ 1 181.0859 1.15
220.1335 C13H18NO2+ 1 220.1332 1.31
248.1286 C14H18NO3+ 1 248.1281 2.07
250.1439 C14H20NO3+ 1 250.1438 0.36
268.1547 C14H22NO4+ 1 268.1543 1.45
304.1908 C18H26NO3+ 1 304.1907 0.23
318.1703 C18H24NO4+ 1 318.17 1.08
320.1496 C17H22NO5+ 1 320.1492 1.23
320.1858 C18H26NO4+ 1 320.1856 0.63
330.17 C19H24NO4+ 1 330.17 0.18
338.1964 C18H28NO5+ 1 338.1962 0.67
348.1808 C19H26NO5+ 1 348.1805 0.7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
94.0654 2222.8 5
107.0489 1047.4 2
107.073 3681.8 9
107.0854 3675.1 9
117.0573 3478.1 8
120.0808 3422.4 8
122.0601 83755.7 208
122.0965 43073.8 107
123.0681 4365.5 10
124.0757 24052.5 59
125.0598 19375.6 48
125.096 6801.4 16
132.0809 4008.6 9
134.0601 1255 3
135.0806 9954.7 24
137.0595 3670.5 9
137.0836 15465.6 38
137.096 2679.2 6
138.0914 7439.4 18
140.0704 2526.5 6
140.1071 3380.2 8
150.0914 344931.3 859
153.0911 26426.8 65
168.102 401140 999
181.0861 4376.7 10
220.1335 8926.5 22
248.1286 5538.9 13
250.1439 7880.2 19
268.1547 12393.4 30
304.1908 20211.8 50
318.1703 10935.5 27
320.1496 5527.6 13
320.1858 13958.2 34
330.17 4704.2 11
338.1964 32195.4 80
348.1808 46320.4 115
//
