ACCESSION: MSBNK-Eawag-EA014604
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 45%; 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 146

CH$NAME: Fenpropimorph
CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₃NO
CH$EXACT_MASS: 303.2557
CH$SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
CH$LINK: CAS 67306-03-0
CH$LINK: CHEBI 50145
CH$LINK: PUBCHEM CID:93365
CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N
CH$LINK: CHEMSPIDER 84290
CH$LINK: COMPTOX DTXSID4034601

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 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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 304.2639
MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
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$SPLASH: splash10-0udi-0309000000-bf2d4a9bcfd27aa01418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -2.92
  72.0804 C4H10N+ 1 72.0808 -4.94
  91.0538 C7H7+ 1 91.0542 -4.8
  98.0964 C6H12N+ 1 98.0964 -0.77
  102.091 C5H12NO+ 1 102.0913 -3.53
  116.1069 C6H14NO+ 1 116.107 -0.43
  119.086 C9H11+ 1 119.0855 3.81
  130.1226 C7H16NO+ 1 130.1226 -0.54
  132.0928 C10H12+ 1 132.0934 -4.1
  147.1168 C11H15+ 1 147.1168 -0.45
  161.1325 C12H17+ 1 161.1325 0.39
  189.1637 C14H21+ 1 189.1638 -0.51
  248.2007 C16H26NO+ 1 248.2009 -0.93
  262.2169 C17H28NO+ 1 262.2165 1.52
  304.2632 C20H34NO+ 1 304.2635 -0.96
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0697 158570.2 7
  72.0804 59765.7 2
  91.0538 68447.2 3
  98.0964 686636.5 34
  102.091 41250.4 2
  116.1069 1574463.5 78
  119.086 46248.8 2
  130.1226 1967374.1 98
  132.0928 40119.2 2
  147.1168 3674469.4 184
  161.1325 61438.8 3
  189.1637 548138.6 27
  248.2007 169306.5 8
  262.2169 35187.3 1
  304.2632 19917545.8 999
//