ACCESSION: MSBNK-Eawag-EQ00293607
RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-00kf-9400000000-29a2cac33c975629f6c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.02
  55.0542 C4H7+ 1 55.0542 0.19
  65.0386 C5H5+ 1 65.0386 -0.07
  72.0808 C4H10N+ 1 72.0808 0.7
  77.0386 C6H5+ 1 77.0386 -0.06
  78.0463 C6H6+ 1 78.0464 -0.91
  79.0542 C6H7+ 1 79.0542 0.1
  91.0542 C7H7+ 1 91.0542 -0.34
  93.0698 C7H9+ 1 93.0699 -0.32
  95.0491 C6H7O+ 1 95.0491 -0.23
  103.0542 C8H7+ 1 103.0542 -0.42
  104.062 C8H8+ 1 104.0621 -0.29
  105.0447 C6H5N2+ 1 105.0447 0.11
  115.0543 C9H7+ 1 115.0542 0.65
  117.0698 C9H9+ 1 117.0699 -0.63
  119.0854 C9H11+ 1 119.0855 -1.22
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0386 938044.7 31
  55.0542 4291152.5 142
  65.0386 6246862 207
  72.0808 2345671.8 77
  77.0386 4989267 165
  78.0463 2168168.2 72
  79.0542 1592354.8 52
  91.0542 30077188 999
  93.0698 1697120 56
  95.0491 3685559.2 122
  103.0542 6623433.5 219
  104.062 6237911 207
  105.0447 1937775.2 64
  115.0543 3966247.2 131
  117.0698 8117597 269
  119.0854 5071148.5 168
//
