ACCESSION: MSBNK-LCSB-LU107903
RECORD_TITLE: Terbucarb; LC-ESI-QFT; MS2; CE: 45; 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 1079
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10957
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10956
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Terbucarb
CH$NAME: (2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₂
CH$EXACT_MASS: 277.2042
CH$SMILES: CNC(=O)OC1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C
CH$IUPAC: InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)
CH$LINK: CAS 1918-11-2
CH$LINK: CHEBI 82250
CH$LINK: PUBCHEM CID:15967
CH$LINK: INCHIKEY PNRAZZZISDRWMV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15172

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 20.802 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 278.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38270062.65625
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$SPLASH: splash10-0gb9-0900000000-a553a97f4fc6e72db86a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.03
  107.0729 C7H9N+ 1 107.073 -0.06
  117.0698 C9H9+ 1 117.0699 -0.78
  120.0807 C8H10N+ 1 120.0808 -0.57
  121.0886 C8H11N+ 1 121.0886 -0.34
  122.0965 C8H12N+ 1 122.0964 0.38
  134.06 C8H8NO+ 1 134.06 -0.49
  148.0757 C9H10NO+ 1 148.0757 0.08
  150.0551 C8H8NO2+ 1 150.055 0.78
  151.0628 C8H9NO2+ 1 151.0628 0.09
  152.0706 C8H10NO2+ 1 152.0706 -0.2
  166.0862 C9H12NO2+ 1 166.0863 -0.08
  263.1877 C16H25NO2+ 1 263.188 -1.01
  278.2115 C17H28NO2+ 1 278.2115 0.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0542 36125.8 1
  107.0729 426124.8 18
  117.0698 28813.9 1
  120.0807 23319.6 1
  121.0886 62316.4 2
  122.0965 352184.2 15
  134.06 97066.1 4
  148.0757 29788 1
  150.0551 233711.1 10
  151.0628 13638708 596
  152.0706 30237.2 1
  166.0862 22844028 999
  263.1877 24791.7 1
  278.2115 1869015.1 81
//