ACCESSION: EA014606
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -2.06
  57.0698 1 C4H9+ 57.0699 -0.82
  59.0492 1 C3H7O+ 59.0491 0.66
  70.0652 1 C4H8N+ 70.0651 1.35
  72.0807 1 C4H10N+ 72.0808 -1.19
  79.0546 1 C6H7+ 79.0542 4.47
  81.0701 1 C6H9+ 81.0699 2.38
  86.0964 1 C5H12N+ 86.0964 -0.76
  88.0755 1 C4H10NO+ 88.0757 -2.5
  91.0543 1 C7H7+ 91.0542 0.92
  93.0701 1 C7H9+ 93.0699 2.72
  98.0965 1 C6H12N+ 98.0964 0.35
  102.0913 1 C5H12NO+ 102.0913 -0.49
  105.0699 1 C8H9+ 105.0699 0.22
  107.0855 1 C8H11+ 107.0855 -0.53
  112.1116 1 C7H14N+ 112.1121 -4.07
  116.107 1 C6H14NO+ 116.107 0.43
  117.0699 1 C9H9+ 117.0699 0.11
  119.0856 1 C9H11+ 119.0855 0.61
  130.1227 1 C7H16NO+ 130.1226 0.46
  131.0856 1 C10H11+ 131.0855 0.41
  132.0934 1 C10H12+ 132.0934 0.44
  145.1017 1 C11H13+ 145.1012 3.81
  146.1096 1 C11H14+ 146.109 4.3
  147.1169 1 C11H15+ 147.1168 0.7
  159.1172 1 C12H15+ 159.1168 2.22
  161.1322 1 C12H17+ 161.1325 -1.72
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0494 50656.5 7
  57.0698 409587 60
  59.0492 60761 8
  70.0652 125295.4 18
  72.0807 71963.2 10
  79.0546 39307 5
  81.0701 64343.1 9
  86.0964 37640 5
  88.0755 38596.4 5
  91.0543 342341.2 50
  93.0701 43946.6 6
  98.0965 1881170.4 275
  102.0913 62470.6 9
  105.0699 1502422.5 220
  107.0855 222863.2 32
  112.1116 33309.6 4
  116.107 455125.6 66
  117.0699 550457.8 80
  119.0856 1855896.1 272
  130.1227 598288.6 87
  131.0856 66220.1 9
  132.0934 2358680.6 346
  145.1017 128806.9 18
  146.1096 47269.2 6
  147.1169 6809490.3 999
  159.1172 47250 6
  161.1322 168130.3 24
