ACCESSION: MSBNK-Eawag-EQ01143052
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-0009000000-15230b8b818476e20080
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  204.1267 C12H16N2O- 1 204.1268 -0.42
  205.1343 C12H17N2O- 1 205.1346 -1.67
  231.114 C13H15N2O2- 1 231.1139 0.54
  249.1254 C13H17N2O3- 1 249.1245 3.56
  262.1315 C14H18N2O3- 1 262.1323 -3.16
  321.1819 C17H25N2O4- 1 321.182 -0.13
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  204.1267 12320918 27
  205.1343 5203480 11
  231.114 7298480 16
  249.1254 1258796.8 2
  262.1315 627157.7 1
  321.1819 452321536 999
//