ACCESSION: MSBNK-LCSB-LU048206
RECORD_TITLE: Iprovalicarb; LC-ESI-QFT; MS2; CE: 90; 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 9221
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9219
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 10041543.375
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$SPLASH: splash10-014l-9800000000-5ae3844b5399ee1aa61c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.72
  57.07 C4H9+ 1 57.0699 2.35
  65.0385 C5H5+ 1 65.0386 -0.96
  72.0808 C4H10N+ 1 72.0808 0.18
  79.0542 C6H7+ 1 79.0542 -0.3
  91.0543 C7H7+ 1 91.0542 0.27
  93.0699 C7H9+ 1 93.0699 0.06
  95.0492 C6H7O+ 1 95.0491 0.67
  98.0599 C5H8NO+ 1 98.06 -1.04
  103.0543 C8H7+ 1 103.0542 0.29
  104.062 C8H8+ 1 104.0621 -0.41
  109.0646 C7H9O+ 1 109.0648 -1.81
  115.0543 C9H7+ 1 115.0542 0.25
  116.0708 C5H10NO2+ 1 116.0706 1.33
  117.0699 C9H9+ 1 117.0699 0.06
  119.0856 C9H11+ 1 119.0855 0.51
  125.0153 C8HN2+ 1 125.0134 14.62
  126.0187 C5H4NO3+ 1 126.0186 0.92
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0543 21401.4 147
  57.07 1845.9 12
  65.0385 9247 63
  72.0808 25833.1 178
  79.0542 9766.2 67
  91.0543 144794 999
  93.0699 9366.4 64
  95.0492 11156.4 76
  98.0599 6640.5 45
  103.0543 29234 201
  104.062 21620.8 149
  109.0646 4091.4 28
  115.0543 16429 113
  116.0708 3499.7 24
  117.0699 68083 469
  119.0856 88584.2 611
  125.0153 4186.4 28
  126.0187 2049.4 14
//