ACCESSION: MSBNK-Eawag-EQ01143009
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 180%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351
AC$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 6.721 min

MS$FOCUSED_ION: BASE_PEAK 233.1283
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965
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$SPLASH: splash10-029l-9000000000-aa940b0648bf000b1f29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.78
  53.0387 C4H5+ 1 53.0386 1.5
  63.0229 C5H3+ 1 63.0229 -0.37
  64.0183 C4H2N+ 1 64.0182 1.9
  65.0386 C5H5+ 1 65.0386 0.03
  77.0384 C6H5+ 1 77.0386 -1.98
  78.0337 C5H4N+ 1 78.0338 -1.57
  78.0466 C6H6+ 1 78.0464 1.91
  79.0541 C6H7+ 1 79.0542 -2.1
  89.0387 C7H5+ 1 89.0386 1.2
  90.0339 C6H4N+ 1 90.0338 1.34
  90.0468 C7H6+ 1 90.0464 4.7
  91.0544 C7H7+ 1 91.0542 1.66
  95.0493 C6H7O+ 1 95.0491 1.41
  105.0449 C6H5N2+ 1 105.0447 1.32
  116.0497 C8H6N+ 1 116.0495 2.18
  117.0574 C8H7N+ 1 117.0573 0.87
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.023 5057742.5 404
  53.0387 1529386.9 122
  63.0229 9480720 758
  64.0183 1897710.8 151
  65.0386 8471372 677
  77.0384 4106932.8 328
  78.0337 1099665.2 87
  78.0466 1861044.2 148
  79.0541 864535.9 69
  89.0387 12483914 999
  90.0339 1091840.5 87
  90.0468 1854388.5 148
  91.0544 4656571.5 372
  95.0493 3364770.8 269
  105.0449 1744625.2 139
  116.0497 1836029.9 146
  117.0574 1808900.5 144
//