ACCESSION: MSBNK-Eawag-EQ01143056
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11430
CH$NAME: Uvinul-LR
CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H26N2O4
CH$EXACT_MASS: 322.1893
CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N
CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3
CH$LINK: PUBCHEM
CID:78041312
CH$LINK: INCHIKEY
NPNDSRGIZUPLNP-UHFFFAOYSA-N
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min
MS$FOCUSED_ION: BASE_PEAK 321.1817
MS$FOCUSED_ION: PRECURSOR_M/Z 321.182
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 3.11.0.1
PK$SPLASH: splash10-014i-5900000000-7fc917f3a4b219f6f2a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.56
59.0138 C2H3O2- 1 59.0139 -0.54
63.0115 C4HN- 1 63.0114 1.46
64.0192 C4H2N- 1 64.0193 -1.55
65.9985 C3NO- 1 65.9985 -0.68
76.0193 C5H2N- 1 76.0193 0.96
89.0145 C5HN2- 1 89.0145 -0.34
90.0349 C6H4N- 1 90.0349 -0.23
92.0506 C6H6N- 1 92.0506 -0.15
102.022 C6H2N2- 1 102.0223 -2.96
104.0379 C6H4N2- 1 104.038 -0.55
105.0455 C6H5N2- 1 105.0458 -2.73
116.0509 C8H6N- 1 116.0506 3.19
117.0457 C7H5N2- 1 117.0458 -0.67
118.0536 C7H6N2- 1 118.0536 -0.36
130.0176 C7H2N2O- 1 130.0173 2.54
130.054 C8H6N2- 1 130.0536 2.83
131.0615 C8H7N2- 1 131.0615 -0.07
132.0692 C8H8N2- 1 132.0693 -0.65
133.0771 C8H9N2- 1 133.0771 -0.51
134.0612 C8H8NO- 1 134.0611 0.46
143.0621 C9H7N2- 1 143.0615 4.51
145.077 C9H9N2- 1 145.0771 -0.96
146.0844 C9H10N2- 1 146.0849 -3.89
159.0564 C9H7N2O- 1 159.0564 0.14
163.0876 C9H11N2O- 1 163.0877 -0.39
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0036 1317307.2 60
59.0138 3019633 139
63.0115 955456.7 44
64.0192 722652.9 33
65.9985 18358818 848
76.0193 1032464.9 47
89.0145 9305082 429
90.0349 1213860.6 56
92.0506 7247664.5 334
102.022 953813.3 44
104.0379 5098234 235
105.0455 2734292.5 126
116.0509 981546.1 45
117.0457 21623858 999
118.0536 13207173 610
130.0176 1728806 79
130.054 1391539.2 64
131.0615 2836695 131
132.0692 1423405.9 65
133.0771 4733479 218
134.0612 749874.2 34
143.0621 876000.4 40
145.077 8496424 392
146.0844 2857713.2 132
159.0564 1191081.5 55
163.0876 1214019.9 56
//
