ACCESSION: MSBNK-Eawag-EQ00293609
RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2936
CH$NAME: Iprovalicarb
CH$NAME: Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate
CH$NAME: propan-2-yl N-[3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H28N2O3
CH$EXACT_MASS: 320.2099928
CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)
CH$LINK: CAS 140923-17-7
CH$LINK: CHEBI 83593
CH$LINK: PUBCHEM CID:6914821
CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5290696
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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 9.865 min
MS$FOCUSED_ION: BASE_PEAK 321.2171
MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173
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 3.15.1.1
PK$SPLASH: splash10-0gdl-9100000000-ec8a59f36729df5edbc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.67
  51.0229 C4H3+ 1 51.0229 0.29
  55.0543 C4H7+ 1 55.0542 1.16
  56.0496 C3H6N+ 1 56.0495 1.37
  57.0573 C3H7N+ 1 57.0573 0.52
  65.0385 C5H5+ 1 65.0386 -0.42
  77.0386 C6H5+ 1 77.0386 -0.06
  78.0464 C6H6+ 1 78.0464 -0.03
  91.0542 C7H7+ 1 91.0542 -0.34
  95.0491 C6H7O+ 1 95.0491 -0.39
  102.0466 C8H6+ 1 102.0464 1.83
  103.0542 C8H7+ 1 103.0542 -0.05
  104.062 C8H8+ 1 104.0621 -0.44
  105.0446 C6H5N2+ 1 105.0447 -0.98
  115.0541 C9H7+ 1 115.0542 -1.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0151 1545100.1 110
  51.0229 5437509 390
  55.0543 911010.4 65
  56.0496 487492.3 34
  57.0573 1125238 80
  65.0385 13917990 999
  77.0386 6746676 484
  78.0464 4897834.5 351
  91.0542 10629228 762
  95.0491 5613752 402
  102.0466 511341.5 36
  103.0542 3687668 264
  104.062 1241187.9 89
  105.0446 2626819.8 188
  115.0541 1977828 141
//
