ACCESSION: MSBNK-Eawag-EQ01143004
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0f89-0590000000-11ff52a873864b3b801f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0
  79.0546 C6H7+ 1 79.0542 4.37
  91.0542 C7H7+ 1 91.0542 -0.77
  106.0648 C7H8N+ 1 106.0651 -2.96
  116.0494 C8H6N+ 1 116.0495 -0.64
  118.0655 C8H8N+ 1 118.0651 3.01
  133.076 C8H9N2+ 1 133.076 -0.06
  145.0761 C9H9N2+ 1 145.076 0.51
  146.06 C9H8NO+ 1 146.06 -0.07
  147.0918 C9H11N2+ 1 147.0917 1.16
  149.1074 C9H13N2+ 1 149.1073 0.46
  158.0841 C10H10N2+ 1 158.0838 1.28
  161.0706 C9H9N2O+ 1 161.0709 -2.14
  173.0709 C10H9N2O+ 1 173.0709 -0.15
  173.1073 C11H13N2+ 1 173.1073 -0.28
  175.1225 C11H15N2+ 1 175.123 -2.51
  201.1023 C12H13N2O+ 1 201.1022 0.29
  233.1286 C13H17N2O2+ 1 233.1285 0.44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  73.0648 10527315 108
  79.0546 1534600.1 15
  91.0542 2272388.2 23
  106.0648 861577.2 8
  116.0494 3587678 37
  118.0655 4156702.8 42
  133.076 1239044.5 12
  145.0761 11156734 115
  146.06 36752724 379
  147.0918 8950672 92
  149.1074 1388342.4 14
  158.0841 1171113.1 12
  161.0706 3686822.8 38
  173.0709 32482636 335
  173.1073 6674701 68
  175.1225 4776452 49
  201.1023 88593136 913
  233.1286 96857472 999
//