ACCESSION: MSBNK-Eawag-EQ00293606
RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-014l-6900000000-c199c1d369574a331f2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.39
  72.0807 C4H10N+ 1 72.0808 -0.88
  77.0384 C6H5+ 1 77.0386 -1.84
  79.0541 C6H7+ 1 79.0542 -1.54
  91.0542 C7H7+ 1 91.0542 -0.17
  93.0698 C7H9+ 1 93.0699 -0.32
  98.06 C5H8NO+ 1 98.06 -0.15
  103.0542 C8H7+ 1 103.0542 -0.27
  104.062 C8H8+ 1 104.0621 -0.58
  105.0449 C6H5N2+ 1 105.0447 1.19
  115.0543 C9H7+ 1 115.0542 0.45
  117.0698 C9H9+ 1 117.0699 -0.3
  119.0855 C9H11+ 1 119.0855 -0.45
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0542 4641836.5 122
  72.0807 6209214 163
  77.0384 1497595.2 39
  79.0541 1910174.1 50
  91.0542 31927316 839
  93.0698 2374059.2 62
  98.06 3783065.8 99
  103.0542 5868331 154
  104.062 4053104.2 106
  105.0449 594721 15
  115.0543 2022803.5 53
  117.0698 17213970 452
  119.0855 37997056 999
//
