ACCESSION: MSBNK-Eawag-EQ01143057
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014r-9200000000-e672a93b9e90435c6ae0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.21
  59.0137 C2H3O2- 1 59.0139 -2.09
  63.0115 C4HN- 1 63.0114 1.58
  64.0194 C4H2N- 1 64.0193 2.27
  65.9985 C3NO- 1 65.9985 -0.45
  76.0194 C5H2N- 1 76.0193 1.56
  89.0144 C5HN2- 1 89.0145 -0.94
  90.035 C6H4N- 1 90.0349 0.7
  92.0505 C6H6N- 1 92.0506 -0.49
  104.038 C6H4N2- 1 104.038 -0.4
  104.0506 C7H6N- 1 104.0506 0.16
  105.0458 C6H5N2- 1 105.0458 0.11
  117.0457 C7H5N2- 1 117.0458 -0.8
  118.0537 C7H6N2- 1 118.0536 0.61
  131.0619 C8H7N2- 1 131.0615 2.95
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0036 1809330.6 107
  59.0137 2698866.8 160
  63.0115 1753166.9 104
  64.0194 2071769 123
  65.9985 16815228 999
  76.0194 1006237.3 59
  89.0144 15566938 924
  90.035 1643198.9 97
  92.0505 3249419 193
  104.038 1128513.2 67
  104.0506 594747.7 35
  105.0458 922874 54
  117.0457 8954849 532
  118.0537 1758452.2 104
  131.0619 938839.5 55
//