ACCESSION: MSBNK-Eawag-EQ01143055
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-014i-3900000000-c0949986929bb9375e73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.014 C2H3O2- 1 59.0139 2.17
61.0296 C2H5O2- 1 61.0295 1.55
65.9985 C3NO- 1 65.9985 -0.57
76.0194 C5H2N- 1 76.0193 1.36
89.0146 C5HN2- 1 89.0145 0.52
90.0351 C6H4N- 1 90.0349 1.46
92.0505 C6H6N- 1 92.0506 -0.49
104.0378 C6H4N2- 1 104.038 -1.5
105.0461 C6H5N2- 1 105.0458 2.43
117.0458 C7H5N2- 1 117.0458 -0.15
118.0537 C7H6N2- 1 118.0536 0.35
128.1083 C7H14NO- 1 128.1081 1.46
130.0171 C7H2N2O- 1 130.0173 -1.21
130.0538 C8H6N2- 1 130.0536 1.07
131.0613 C8H7N2- 1 131.0615 -1.24
132.0691 C8H8N2- 1 132.0693 -1.22
133.0769 C8H9N2- 1 133.0771 -1.77
134.0616 C8H8NO- 1 134.0611 3.42
143.0616 C9H7N2- 1 143.0615 1.2
144.0697 C9H8N2- 1 144.0693 2.55
145.077 C9H9N2- 1 145.0771 -0.65
146.085 C9H10N2- 1 146.0849 0.18
159.0567 C9H7N2O- 1 159.0564 2.25
159.093 C10H11N2- 1 159.0928 1.33
161.0719 C9H9N2O- 1 161.072 -1.08
162.0926 C10H12NO- 1 162.0924 0.71
163.088 C9H11N2O- 1 163.0877 1.85
173.1076 C11H13N2- 1 173.1084 -4.58
175.0511 C9H7N2O2- 1 175.0513 -0.98
203.1195 C12H15N2O- 1 203.119 2.72
231.1143 C13H15N2O2- 1 231.1139 1.53
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
59.014 2117209.8 107
61.0296 709682.7 36
65.9985 17803304 903
76.0194 1268797.1 64
89.0146 4723811 239
90.0351 873921.4 44
92.0505 5018783.5 254
104.0378 4730594 240
105.0461 963174.6 48
117.0458 19278658 978
118.0537 19675432 999
128.1083 1261851.6 64
130.0171 2745306 139
130.0538 1242058.5 63
131.0613 2406530.8 122
132.0691 3183418 161
133.0769 6636825 336
134.0616 1449124.5 73
143.0616 595966.9 30
144.0697 1494239.4 75
145.077 12501410 634
146.085 8799597 446
159.0567 2066536.6 104
159.093 1287793.1 65
161.0719 682218.8 34
162.0926 654620.7 33
163.088 1131576 57
173.1076 660206.6 33
175.0511 1506225.6 76
203.1195 1290706 65
231.1143 1986314.2 100
//
