ACCESSION: EA014611
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -1.53
  57.0698 1 C4H9+ 57.0699 -1.34
  58.065 1 C3H8N+ 58.0651 -2.16
  59.0491 1 C3H7O+ 59.0491 -0.53
  70.0651 1 C4H8N+ 70.0651 -0.51
  72.0807 1 C4H10N+ 72.0808 -0.5
  81.0698 1 C6H9+ 81.0699 -1.19
  86.0964 1 C5H12N+ 86.0964 -0.42
  88.0756 1 C4H10NO+ 88.0757 -0.46
  91.0542 1 C7H7+ 91.0542 -0.29
  98.0964 1 C6H12N+ 98.0964 0.14
  100.1121 1 C6H14N+ 100.1121 -0.16
  102.0914 1 C5H12NO+ 102.0913 0.19
  105.0699 1 C8H9+ 105.0699 -0.25
  107.0856 1 C8H11+ 107.0855 0.4
  112.1122 1 C7H14N+ 112.1121 0.84
  114.0914 1 C6H12NO+ 114.0913 0.7
  116.107 1 C6H14NO+ 116.107 -0.09
  117.0698 1 C9H9+ 117.0699 -0.83
  119.0855 1 C9H11+ 119.0855 -0.22
  130.1226 1 C7H16NO+ 130.1226 -0.39
  131.0856 1 C10H11+ 131.0855 0.41
  132.0933 1 C10H12+ 132.0934 -0.62
  145.101 1 C11H13+ 145.1012 -1.15
  147.1168 1 C11H15+ 147.1168 0.16
  161.1324 1 C12H17+ 161.1325 -0.73
  189.1636 1 C14H21+ 189.1638 -0.94
  248.201 1 C16H26NO+ 248.2009 0.24
  304.2644 1 C20H34NO+ 304.2635 2.92
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0494 29852.9 4
  57.0698 313580.5 43
  58.065 39308.6 5
  59.0491 29108.4 4
  70.0651 66735.8 9
  72.0807 74018 10
  81.0698 49146.1 6
  86.0964 40877.5 5
  88.0756 43024.6 5
  91.0542 153531.3 21
  98.0964 1685711.8 234
  100.1121 21097.1 2
  102.0914 78130.5 10
  105.0699 414854.3 57
  107.0856 73630 10
  112.1122 51117.6 7
  114.0914 24657.2 3
  116.107 1317986.6 183
  117.0698 56370.2 7
  119.0855 481527.9 66
  130.1226 1602629.7 222
  131.0856 36902.1 5
  132.0933 311913.5 43
  145.101 21621.1 3
  147.1168 7180680.1 999
  161.1324 224467 31
  189.1636 183739.4 25
  248.201 42940.3 5
  304.2644 2241334.2 311
