ACCESSION: MSBNK-NaToxAq-NA000548
RECORD_TITLE: Senkirkine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (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: splash10-014i-0900000000-dd9be4a71762bbec7a49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.84
81.0699 C6H9+ 1 81.0699 -0.18
83.0492 C5H7O+ 1 83.0491 0.73
94.0654 C6H8N+ 1 94.0651 2.75
101.0596 C5H9O2+ 1 101.0597 -0.8
107.0491 C7H7O+ 1 107.0491 -0.3
107.0856 C8H11+ 1 107.0855 0.55
109.1011 C8H13+ 1 109.1012 -0.45
122.0601 C7H8NO+ 1 122.06 0.62
122.0966 C8H12N+ 1 122.0964 1.17
124.0756 C7H10NO+ 1 124.0757 -0.91
125.0598 C7H9O2+ 1 125.0597 0.4
125.096 C8H13O+ 1 125.0961 -0.58
135.0804 C9H11O+ 1 135.0804 -0.11
137.0966 C9H13O+ 1 137.0961 3.54
140.0708 C7H10NO2+ 1 140.0706 1.22
150.0914 C9H12NO+ 1 150.0913 0.26
153.091 C9H13O2+ 1 153.091 -0.26
168.102 C9H14NO2+ 1 168.1019 0.34
181.086 C10H13O3+ 1 181.0859 0.22
366.1913 C19H28NO6+ 1 366.1911 0.47
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
70.065 6855.6 70
81.0699 2042.4 20
83.0492 2240 22
94.0654 1947.5 19
101.0596 3365.6 34
107.0491 13121.2 134
107.0856 5098.1 52
109.1011 2743.5 28
122.0601 21513.5 219
122.0966 7352.9 75
124.0756 5462.1 55
125.0598 5215.2 53
125.096 10488.4 107
135.0804 7918.8 80
137.0966 1140.6 11
140.0708 1790.5 18
150.0914 33390.4 341
153.091 19993.5 204
168.102 97820.9 999
181.086 1600.3 16
366.1913 21607 220
//
