ACCESSION: MSBNK-Eawag-EA014614
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-000t-0900000000-1ca75942755161c33cb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.4
  98.0964 C6H12N+ 1 98.0964 -0.47
  100.1121 C6H14N+ 1 100.1121 -0.16
  102.0913 C5H12NO+ 1 102.0913 -0.4
  105.0698 C8H9+ 1 105.0699 -0.44
  107.0855 C8H11+ 1 107.0855 -0.34
  112.112 C7H14N+ 1 112.1121 -0.68
  114.0913 C6H12NO+ 1 114.0913 -0.09
  115.0544 C9H7+ 1 115.0542 1.85
  116.107 C6H14NO+ 1 116.107 -0.26
  117.0698 C9H9+ 1 117.0699 -0.83
  119.0855 C9H11+ 1 119.0855 -0.48
  130.1226 C7H16NO+ 1 130.1226 -0.16
  131.0854 C10H11+ 1 131.0855 -0.74
  132.0933 C10H12+ 1 132.0934 -0.54
  133.1011 C10H13+ 1 133.1012 -0.2
  145.1009 C11H13+ 1 145.1012 -1.98
  147.1168 C11H15+ 1 147.1168 -0.05
  159.1163 C12H15+ 1 159.1168 -3.44
  161.1325 C12H17+ 1 161.1325 -0.17
  189.1636 C14H21+ 1 189.1638 -0.67
  248.2006 C16H26NO+ 1 248.2009 -0.97
  262.2162 C17H28NO+ 1 262.2165 -1.38
  286.2525 C20H32N+ 1 286.2529 -1.35
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.0542 35230 11
  98.0964 427844.2 133
  100.1121 31543.2 9
  102.0913 140020.9 43
  105.0698 154689.2 48
  107.0855 20170.6 6
  112.112 46938.6 14
  114.0913 17179.6 5
  115.0544 9841.3 3
  116.107 1193473.7 372
  117.0698 45542.8 14
  119.0855 250300.7 78
  130.1226 3198503.9 999
  131.0854 36566.5 11
  132.0933 93249.8 29
  133.1011 42218.3 13
  145.1009 12974.6 4
  147.1168 3143893 981
  159.1163 11785.6 3
  161.1325 123739.4 38
  189.1636 523282.7 163
  248.2006 589997.5 184
  262.2162 117027.5 36
  286.2525 120528.9 37
//