ACCESSION: MSBNK-Eawag-EA025501
RECORD_TITLE: Tebutam; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0006-6900000000-6ee9686f39c352942764
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.82
  84.0808 C5H10N+ 1 84.0808 0.53
  85.0649 C5H9O+ 1 85.0648 1.28
  91.0543 C7H7+ 1 91.0542 0.81
  105.0698 C8H9+ 1 105.0699 -0.83
  114.0914 C6H12NO+ 1 114.0913 0.87
  126.1277 C8H16N+ 1 126.1277 0.03
  133.1012 C10H13+ 1 133.1012 0.25
  142.1227 C8H16NO+ 1 142.1226 0.42
  156.1383 C9H18NO+ 1 156.1383 0.12
  192.1384 C12H18NO+ 1 192.1383 0.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0698 224267 62
  84.0808 301785.6 84
  85.0649 13741 3
  91.0543 3569260.5 999
  105.0698 34481.9 9
  114.0914 189472.5 53
  126.1277 262454.4 73
  133.1012 163669.9 45
  142.1227 1797235.4 503
  156.1383 137405.7 38
  192.1384 2738549 766
//