ACCESSION: MSBNK-Eawag-EA025510
RECORD_TITLE: Tebutam; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 255

CH$NAME: Tebutam
CH$NAME: 2,2-dimethyl-N-(phenylmethyl)-N-propan-2-yl-propanamide
CH$NAME: N-Benzyl-N-isopropylpivalamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO
CH$EXACT_MASS: 233.1774
CH$SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C
CH$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$LINK: CAS 35256-85-0
CH$LINK: PUBCHEM CID:92299
CH$LINK: INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83330
CH$LINK: COMPTOX DTXSID5041691

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 234.1857
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-9110000000-4e9c7feb4766f0b2a03c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.99
  58.0651 C3H8N+ 1 58.0651 0.07
  65.0386 C5H5+ 1 65.0386 -0.1
  84.0808 C5H10N+ 1 84.0808 -0.07
  91.0543 C7H7+ 1 91.0542 0.7
  105.0699 C8H9+ 1 105.0699 -0.06
  114.0913 C6H12NO+ 1 114.0913 -0.79
  133.1011 C10H13+ 1 133.1012 -0.43
  142.1226 C8H16NO+ 1 142.1226 -0.29
  192.1383 C12H18NO+ 1 192.1383 -0.11
  234.1851 C15H24NO+ 1 234.1852 -0.73
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0698 209970.5 26
  58.0651 19395.7 2
  65.0386 27021.4 3
  84.0808 133179.9 16
  91.0543 7957583.8 999
  105.0699 44663.1 5
  114.0913 44270.5 5
  133.1011 169145 21
  142.1226 357217.8 44
  192.1383 858523.3 107
  234.1851 1664638 208
//