ACCESSION: MSBNK-Eawag-EQ01143053
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-0279000000-6679b103c4f34db0aa9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9984 C3NO- 1 65.9985 -1.61
  76.0192 C5H2N- 1 76.0193 -1.35
  92.0505 C6H6N- 1 92.0506 -0.98
  104.0385 C6H4N2- 1 104.038 4.73
  116.0502 C8H6N- 1 116.0506 -2.85
  118.0538 C7H6N2- 1 118.0536 1.26
  128.1079 C7H14NO- 1 128.1081 -1.52
  132.0694 C8H8N2- 1 132.0693 0.62
  133.0772 C8H9N2- 1 133.0771 0.75
  145.077 C9H9N2- 1 145.0771 -0.54
  146.0849 C9H10N2- 1 146.0849 -0.13
  159.0559 C9H7N2O- 1 159.0564 -3.12
  159.0922 C10H11N2- 1 159.0928 -3.37
  161.0719 C9H9N2O- 1 161.072 -0.99
  173.1077 C11H13N2- 1 173.1084 -4.14
  175.0516 C9H7N2O2- 1 175.0513 1.81
  203.1189 C12H15N2O- 1 203.119 -0.51
  204.1267 C12H16N2O- 1 204.1268 -0.72
  205.1344 C12H17N2O- 1 205.1346 -1.23
  208.0979 C11H14NO3- 1 208.0979 -0.08
  231.1137 C13H15N2O2- 1 231.1139 -0.71
  233.1293 C13H17N2O2- 1 233.1296 -1.21
  249.1245 C13H17N2O3- 1 249.1245 0.07
  321.1818 C17H25N2O4- 1 321.182 -0.7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.9984 4314084.5 35
  76.0192 809782.3 6
  92.0505 1794014.2 14
  104.0385 738015.9 6
  116.0502 1072708 8
  118.0538 2136868.5 17
  128.1079 1043588.9 8
  132.0694 1468530 12
  133.0772 6749580.5 55
  145.077 4435230.5 36
  146.0849 6291357.5 52
  159.0559 2910753.2 24
  159.0922 607503.2 5
  161.0719 2133013.2 17
  173.1077 2909823.2 24
  175.0516 802676.2 6
  203.1189 763505.8 6
  204.1267 40573368 336
  205.1344 19221194 159
  208.0979 851157.2 7
  231.1137 34577956 286
  233.1293 2118448.2 17
  249.1245 6437497.5 53
  321.1818 120452936 999
//