ACCESSION: MSBNK-Eawag-EQ01143054
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-015a-2930000000-b371d727fe821ae60def
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0141 C2H3O2- 1 59.0139 3.86
61.0297 C2H5O2- 1 61.0295 2.55
65.9985 C3NO- 1 65.9985 -0.45
76.0194 C5H2N- 1 76.0193 1.56
89.0148 C5HN2- 1 89.0145 2.66
92.0506 C6H6N- 1 92.0506 0.67
104.0377 C6H4N2- 1 104.038 -2.97
116.0506 C8H6N- 1 116.0506 0.5
117.0458 C7H5N2- 1 117.0458 -0.28
118.0536 C7H6N2- 1 118.0536 -0.16
128.1083 C7H14NO- 1 128.1081 1.58
130.0172 C7H2N2O- 1 130.0173 -0.27
131.0617 C8H7N2- 1 131.0615 1.56
132.0689 C8H8N2- 1 132.0693 -2.84
133.0771 C8H9N2- 1 133.0771 0.18
134.0608 C8H8NO- 1 134.0611 -2.5
144.0689 C9H8N2- 1 144.0693 -2.54
145.077 C9H9N2- 1 145.0771 -0.54
146.0848 C9H10N2- 1 146.0849 -0.86
158.0487 C9H6N2O- 1 158.0486 0.91
159.0563 C9H7N2O- 1 159.0564 -0.53
159.0929 C10H11N2- 1 159.0928 1.05
161.0727 C9H9N2O- 1 161.072 4.13
163.0875 C9H11N2O- 1 163.0877 -1.23
173.1089 C11H13N2- 1 173.1084 2.64
203.1196 C12H15N2O- 1 203.119 3.25
204.1267 C12H16N2O- 1 204.1268 -0.42
205.1343 C12H17N2O- 1 205.1346 -1.52
208.0983 C11H14NO3- 1 208.0979 1.98
231.1136 C13H15N2O2- 1 231.1139 -1.37
249.1249 C13H17N2O3- 1 249.1245 1.85
321.1831 C17H25N2O4- 1 321.182 3.58
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
59.0141 1732706.2 106
61.0297 1036450 63
65.9985 14333782 883
76.0194 1291032.2 79
89.0148 1869039 115
92.0506 4080185.8 251
104.0377 3201723.2 197
116.0506 2334373.8 143
117.0458 7983345.5 492
118.0536 16203779 999
128.1083 2241078.5 138
130.0172 2350851.2 144
131.0617 2307544.2 142
132.0689 3889325 239
133.0771 10108183 623
134.0608 953127.5 58
144.0689 610188.2 37
145.077 14145993 872
146.0848 15668317 965
158.0487 1453172 89
159.0563 5117367 315
159.0929 1161470.6 71
161.0727 1537869.9 94
163.0875 1792157 110
173.1089 1618994.8 99
203.1196 1939689.4 119
204.1267 7301721 450
205.1343 6910009.5 426
208.0983 1214265.2 74
231.1136 13371470 824
249.1249 2209564.2 136
321.1831 4735095 291
//
