ACCESSION: MSBNK-Eawag-EQ00293608
RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-00mo-9200000000-e0ad8597212960193cad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.75
  53.0387 C4H5+ 1 53.0386 2.9
  55.0542 C4H7+ 1 55.0542 0.12
  63.023 C5H3+ 1 63.0229 1.88
  65.0386 C5H5+ 1 65.0386 0.05
  77.0386 C6H5+ 1 77.0386 0.43
  78.0465 C6H6+ 1 78.0464 0.75
  79.0542 C6H7+ 1 79.0542 -0.58
  91.0542 C7H7+ 1 91.0542 0.08
  95.0492 C6H7O+ 1 95.0491 0.25
  102.0464 C8H6+ 1 102.0464 -0.18
  103.0542 C8H7+ 1 103.0542 -0.42
  104.0621 C8H8+ 1 104.0621 0.44
  105.0447 C6H5N2+ 1 105.0447 -0.19
  115.0543 C9H7+ 1 115.0542 0.32
  117.07 C9H9+ 1 117.0699 1.07
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 2977288 127
  53.0387 1400211.2 60
  55.0542 3172990.8 136
  63.023 696004.3 29
  65.0386 13581270 583
  77.0386 9422215 405
  78.0465 5220973 224
  79.0542 1112148.6 47
  91.0542 23240390 999
  95.0492 6337278 272
  102.0464 527355.3 22
  103.0542 5368455.5 230
  104.0621 4316486.5 185
  105.0447 3231394.2 138
  115.0543 3792430.8 163
  117.07 2684673 115
//
