ACCESSION: MSBNK-LCSB-LU062203
RECORD_TITLE: Butam; 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 622
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 9481
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9480
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Butam
CH$NAME: Tebutam
CH$NAME: N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO
CH$EXACT_MASS: 233.1780
CH$SMILES: CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C
CH$IUPAC: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
CH$LINK: CAS 4172-97-8
CH$LINK: CHEBI 82043
CH$LINK: KEGG C18896
CH$LINK: PUBCHEM CID:92299
CH$LINK: INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83330

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 18.091 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 55074465
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$SPLASH: splash10-0006-9000000000-d82d70a50c850a64e0c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.06
  58.0651 C3H8N+ 1 58.0651 -0.31
  65.0385 C5H5+ 1 65.0386 -1.08
  84.0808 C5H10N+ 1 84.0808 0
  91.0542 C7H7+ 1 91.0542 -0.57
  105.0698 C8H9+ 1 105.0699 -0.59
  114.0913 C6H12NO+ 1 114.0913 -0.13
  126.1277 C8H16N+ 1 126.1277 -0.43
  133.1011 C10H13+ 1 133.1012 -0.4
  142.1226 C8H16NO+ 1 142.1226 -0.01
  192.1382 C12H18NO+ 1 192.1383 -0.34
  234.1852 C15H24NO+ 1 234.1852 -0.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0699 2005174.5 50
  58.0651 135363.7 3
  65.0385 186656 4
  84.0808 1219059.5 30
  91.0542 39789340 999
  105.0698 169192.4 4
  114.0913 242023.2 6
  126.1277 74146.4 1
  133.1011 454318 11
  142.1226 618832.4 15
  192.1382 760935.5 19
  234.1852 753611.3 18
//