ACCESSION: MSBNK-NaToxAq-NA000499
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 30%; 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 118
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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.877 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 366.1908
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: splash10-014i-0907000000-f2797436b661557d3907
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0808 C8H10N+ 1 120.0808 0.29
122.06 C7H8NO+ 1 122.06 -0.07
122.0964 C8H12N+ 1 122.0964 -0.27
123.068 C7H9NO+ 1 123.0679 0.9
124.0757 C7H10NO+ 1 124.0757 0.02
125.0598 C7H9O2+ 1 125.0597 0.41
125.0963 C8H13O+ 1 125.0961 1.37
135.0804 C9H11O+ 1 135.0804 -0.37
137.0835 C8H11NO+ 1 137.0835 -0.17
150.0913 C9H12NO+ 1 150.0913 0.06
153.091 C9H13O2+ 1 153.091 -0.2
168.1019 C9H14NO2+ 1 168.1019 0.2
248.128 C14H18NO3+ 1 248.1281 -0.67
250.1439 C14H20NO3+ 1 250.1438 0.38
268.1543 C14H22NO4+ 1 268.1543 0.01
304.1909 C18H26NO3+ 1 304.1907 0.53
320.1859 C18H26NO4+ 1 320.1856 0.82
338.1962 C18H28NO5+ 1 338.1962 0.02
348.1806 C19H26NO5+ 1 348.1805 0.08
366.1911 C19H28NO6+ 1 366.1911 0.04
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
120.0808 2188.3 3
122.06 65529.5 119
122.0964 29547.8 53
123.068 3417.6 6
124.0757 15135 27
125.0598 12798 23
125.0963 3622.6 6
135.0804 6931.5 12
137.0835 10886 19
150.0913 280595.2 512
153.091 16768.9 30
168.1019 299780.6 547
248.128 4570.7 8
250.1439 4398.3 8
268.1543 7941.1 14
304.1909 12011.7 21
320.1859 8730.7 15
338.1962 24587 44
348.1806 38565.4 70
366.1911 546730.9 999
//
