ACCESSION: EA014605
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; 60%; R=7500; [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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0698 1 C4H9+ 57.0699 -0.82
  59.049 1 C3H7O+ 59.0491 -2.22
  70.0651 1 C4H8N+ 70.0651 0.06
  72.0808 1 C4H10N+ 72.0808 0.61
  81.0697 1 C6H9+ 81.0699 -1.56
  88.0756 1 C4H10NO+ 88.0757 -1.25
  91.0542 1 C7H7+ 91.0542 0.26
  98.0964 1 C6H12N+ 98.0964 0.14
  100.1125 1 C6H14N+ 100.1121 4.34
  102.0912 1 C5H12NO+ 102.0913 -1.38
  105.0699 1 C8H9+ 105.0699 -0.25
  107.086 1 C8H11+ 107.0855 4.05
  112.1121 1 C7H14N+ 112.1121 -0.14
  116.107 1 C6H14NO+ 116.107 0.08
  117.0694 1 C9H9+ 117.0699 -4.33
  119.0855 1 C9H11+ 119.0855 0.11
  130.1227 1 C7H16NO+ 130.1226 0.15
  132.0934 1 C10H12+ 132.0934 0.06
  147.1169 1 C11H15+ 147.1168 0.56
  161.1323 1 C12H17+ 161.1325 -1.1
  189.1633 1 C14H21+ 189.1638 -2.47
  304.2631 1 C20H34NO+ 304.2635 -1.29
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0698 507607.9 50
  59.049 60913.1 6
  70.0651 97530.9 9
  72.0808 91292.6 9
  81.0697 59845 5
  88.0756 41166.1 4
  91.0542 244476.7 24
  98.0964 2432155.9 241
  100.1125 45246.7 4
  102.0912 97094 9
  105.0699 633956.1 63
  107.086 54381.4 5
  112.1121 80854.2 8
  116.107 1779895.7 176
  117.0694 127852.5 12
  119.0855 654642.7 65
  130.1227 2198321.3 218
  132.0934 443690.2 44
  147.1169 10052015.8 999
  161.1323 260186.2 25
  189.1633 213426.4 21
  304.2631 2433478.4 241
