ACCESSION: EA014610
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0698 1 C4H9+ 57.0699 -1.69
  91.0542 1 C7H7+ 91.0542 -0.29
  98.0964 1 C6H12N+ 98.0964 -0.26
  100.1118 1 C6H14N+ 100.1121 -3.26
  102.0912 1 C5H12NO+ 102.0913 -1.38
  105.0698 1 C8H9+ 105.0699 -1.11
  112.112 1 C7H14N+ 112.1121 -0.32
  114.0915 1 C6H12NO+ 114.0913 1.84
  116.107 1 C6H14NO+ 116.107 -0.26
  117.0697 1 C9H9+ 117.0699 -1.25
  119.0852 1 C9H11+ 119.0855 -2.83
  130.1226 1 C7H16NO+ 130.1226 -0.31
  133.1013 1 C10H13+ 133.1012 1.15
  147.1168 1 C11H15+ 147.1168 -0.11
  161.1322 1 C12H17+ 161.1325 -1.78
  189.1637 1 C14H21+ 189.1638 -0.3
  248.2003 1 C16H26NO+ 248.2009 -2.18
  304.2634 1 C20H34NO+ 304.2635 -0.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0698 136427.3 9
  91.0542 43677.8 2
  98.0964 490594.5 32
  100.1118 16351.6 1
  102.0912 19677.1 1
  105.0698 37681.8 2
  112.112 30850.2 2
  114.0915 23757.6 1
  116.107 1230361.1 81
  117.0697 16652 1
  119.0852 26011.2 1
  130.1226 1386068.4 91
  133.1013 20630.9 1
  147.1168 2711851.6 179
  161.1322 75496.4 5
  189.1637 336987.1 22
  248.2003 70067.5 4
  304.2634 15072574.6 999
