ACCESSION: MSBNK-Eawag-EQ00293605
RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-014i-3900000000-e5e9e6db05e18bf60f84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.02
  72.0807 C4H10N+ 1 72.0808 -0.46
  79.0542 C6H7+ 1 79.0542 -0.09
  91.0542 C7H7+ 1 91.0542 -0.42
  93.0699 C7H9+ 1 93.0699 -0.16
  98.06 C5H8NO+ 1 98.06 -0.54
  103.0542 C8H7+ 1 103.0542 -0.72
  104.0619 C8H8+ 1 104.0621 -1.46
  116.0705 C5H10NO2+ 1 116.0706 -0.89
  117.0698 C9H9+ 1 117.0699 -0.56
  119.0854 C9H11+ 1 119.0855 -0.77
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0542 3039788 36
  72.0807 9398376 111
  79.0542 1482334.4 17
  91.0542 23205838 275
  93.0699 1804567.2 21
  98.06 7243578 86
  103.0542 2834121.8 33
  104.0619 1938511.5 23
  116.0705 5426091 64
  117.0698 15639437 185
  119.0854 84065544 999
//
