ACCESSION: MSBNK-Eawag-EA014601
RECORD_TITLE: Fenpropimorph; 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 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 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$SPLASH: splash10-000t-0900000000-7264b772794c87a7d08d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -3.59
  98.0964 C6H12N+ 1 98.0964 -0.36
  102.0912 C5H12NO+ 1 102.0913 -0.98
  105.0699 C8H9+ 1 105.0699 0.03
  112.1119 C7H14N+ 1 112.1121 -1.12
  116.1069 C6H14NO+ 1 116.107 -0.43
  117.0696 C9H9+ 1 117.0699 -2.45
  119.0855 C9H11+ 1 119.0855 0.11
  130.1226 C7H16NO+ 1 130.1226 -0.08
  131.0857 C10H11+ 1 131.0855 1.02
  132.0936 C10H12+ 1 132.0934 2.03
  147.1168 C11H15+ 1 147.1168 -0.18
  161.1326 C12H17+ 1 161.1325 0.45
  189.1637 C14H21+ 1 189.1638 -0.14
  248.2007 C16H26NO+ 1 248.2009 -0.85
  262.2164 C17H28NO+ 1 262.2165 -0.54
  286.2523 C20H32N+ 1 286.2529 -2.29
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0539 106237.2 15
  98.0964 899340.8 134
  102.0912 384993.6 57
  105.0699 352689.8 52
  112.1119 180681.1 26
  116.1069 2375208 354
  117.0696 115783.6 17
  119.0855 508690.7 75
  130.1226 6702475.7 999
  131.0857 110172.2 16
  132.0936 166569.8 24
  147.1168 6428065.8 958
  161.1326 268517.7 40
  189.1637 1172933.7 174
  248.2007 1439993.3 214
  262.2164 275487.3 41
  286.2523 283260.3 42
//