ACCESSION: MSBNK-LCSB-LU048205
RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 482
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9259
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9255
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Iprovalicarb
CH$NAME: propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₈N₂O₃
CH$EXACT_MASS: 320.2100
CH$SMILES: CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1
CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1
CH$LINK: CAS 140923-17-7
CH$LINK: CHEBI 82023
CH$LINK: KEGG C18866
CH$LINK: PUBCHEM CID:10958189
CH$LINK: INCHIKEY NWUWYYSKZYIQAE-WMCAAGNKSA-N
CH$LINK: CHEMSPIDER 9133406

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.761 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9288429.515625
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 2.99.2

PK$SPLASH: splash10-014i-6900000000-8e2c8218ee8777b41281
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.72
  57.0699 C4H9+ 1 57.0699 0.87
  65.0386 C5H5+ 1 65.0386 -0.02
  72.0808 C4H10N+ 1 72.0808 0.28
  79.0542 C6H7+ 1 79.0542 -0.11
  91.0543 C7H7+ 1 91.0542 0.85
  93.07 C7H9+ 1 93.0699 1.78
  95.0492 C6H7O+ 1 95.0491 0.26
  98.0601 C5H8NO+ 1 98.06 1.06
  103.0543 C8H7+ 1 103.0542 0.29
  104.062 C8H8+ 1 104.0621 -0.48
  109.065 C7H9O+ 1 109.0648 1.47
  115.0546 C9H7+ 1 115.0542 2.84
  116.0707 C5H10NO2+ 1 116.0706 1
  117.0699 C9H9+ 1 117.0699 0.58
  119.0856 C9H11+ 1 119.0855 0.89
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0543 14134.6 70
  57.0699 3611.9 18
  65.0386 2907.1 14
  72.0808 33700.8 168
  79.0542 7877.1 39
  91.0543 128818.4 645
  93.07 6033.5 30
  95.0492 3653.1 18
  98.0601 19025.1 95
  103.0543 13039.1 65
  104.062 10214.7 51
  109.065 2469.3 12
  115.0546 5614.6 28
  116.0707 12483.5 62
  117.0699 72540.4 363
  119.0856 199268 999
//