ACCESSION: EA014613
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0541 1 C4H7+ 55.0542 -2.12
  56.0494 1 C3H6N+ 56.0495 -1.71
  57.0698 1 C4H9+ 57.0699 -1.69
  58.0651 1 C3H8N+ 58.0651 -0.79
  59.0491 1 C3H7O+ 59.0491 -1.21
  70.0651 1 C4H8N+ 70.0651 -0.65
  72.0807 1 C4H10N+ 72.0808 -1.47
  79.0542 1 C6H7+ 79.0542 -0.34
  81.0698 1 C6H9+ 81.0699 -0.82
  88.0756 1 C4H10NO+ 88.0757 -1.25
  91.0542 1 C7H7+ 91.0542 -0.62
  93.0697 1 C7H9+ 93.0699 -2.22
  98.0964 1 C6H12N+ 98.0964 -0.57
  102.0914 1 C5H12NO+ 102.0913 0.58
  104.062 1 C8H8+ 104.0621 -0.4
  105.0699 1 C8H9+ 105.0699 -0.25
  107.0854 1 C8H11+ 107.0855 -0.72
  115.0541 1 C9H7+ 115.0542 -1.27
  116.1069 1 C6H14NO+ 116.107 -0.61
  117.0698 1 C9H9+ 117.0699 -0.4
  119.0855 1 C9H11+ 119.0855 -0.31
  130.1226 1 C7H16NO+ 130.1226 -0.62
  131.0855 1 C10H11+ 131.0855 -0.59
  132.0933 1 C10H12+ 132.0934 -0.32
  145.1011 1 C11H13+ 145.1012 -0.74
  146.1089 1 C11H14+ 146.109 -0.63
  147.1168 1 C11H15+ 147.1168 -0.25
  159.1168 1 C12H15+ 159.1168 0.15
  161.1325 1 C12H17+ 161.1325 0.27
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0541 19613.9 7
  56.0494 49824.8 19
  57.0698 218561 84
  58.0651 23124 8
  59.0491 33431.3 12
  70.0651 75422.3 29
  72.0807 16597.1 6
  79.0542 63264.2 24
  81.0698 37983.9 14
  88.0756 10810.7 4
  91.0542 346022.6 134
  93.0697 27248.4 10
  98.0964 512247.8 198
  102.0914 21744.8 8
  104.062 86078 33
  105.0699 1119349.8 434
  107.0854 195864.5 76
  115.0541 23749.1 9
  116.1069 50576.7 19
  117.0698 1596442.9 620
  119.0855 1425765.6 553
  130.1226 59968.1 23
  131.0855 115246.1 44
  132.0933 2571911.8 999
  145.1011 60925.1 23
  146.1089 41345.7 16
  147.1168 1562258.8 606
  159.1168 39020.1 15
  161.1325 34739.5 13
