MassBank Record: MSBNK-Eawag-EA025505
ACCESSION: MSBNK-Eawag-EA025505
RECORD_TITLE: Tebutam; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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$SPLASH: splash10-0006-9000000000-17d7f464473169d4e5c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.99
58.0652 C3H8N+ 1 58.0651 1.8
65.0385 C5H5+ 1 65.0386 -1.02
84.0807 C5H10N+ 1 84.0808 -0.31
91.0543 C7H7+ 1 91.0542 1.24
105.0698 C8H9+ 1 105.0699 -0.54
133.1013 C10H13+ 1 133.1012 0.78
142.1228 C8H16NO+ 1 142.1226 1.26
192.1385 C12H18NO+ 1 192.1383 0.83
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
57.0698 169867.5 18
58.0652 23059.1 2
65.0385 61323.9 6
84.0807 62478.8 6
91.0543 9076028.2 999
105.0698 54950.9 6
133.1013 117054.9 12
142.1228 100950.2 11
192.1385 141544.4 15
//