ACCESSION: MSBNK-Eawag-EQ01143058
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014r-9000000000-d2c68db8372566329250
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.09
  59.014 C2H3O2- 1 59.0139 2.56
  62.0035 C4N- 1 62.0036 -1.52
  63.0114 C4HN- 1 63.0114 -0.36
  64.0193 C4H2N- 1 64.0193 0.6
  65.9985 C3NO- 1 65.9985 -0.68
  76.0195 C5H2N- 1 76.0193 2.97
  89.0145 C5HN2- 1 89.0145 -0.51
  90.0352 C6H4N- 1 90.0349 2.56
  92.0506 C6H6N- 1 92.0506 0.09
  117.0455 C7H5N2- 1 117.0458 -3.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0036 3721102.5 254
  59.014 1526026 104
  62.0035 1159191.5 79
  63.0114 2370818.8 161
  64.0193 2855700.8 195
  65.9985 14621638 999
  76.0195 689338.5 47
  89.0145 13690894 935
  90.0352 699425.8 47
  92.0506 834609.2 57
  117.0455 2306514 157
//