ACCESSION: MSBNK-UFZ-UF402303
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4023

CH$NAME: Fenpropimorph
CH$NAME: 4-[3-(4-Tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₃NO
CH$EXACT_MASS: 303.2562
CH$SMILES: CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
CH$LINK: CAS 67306-03-0
CH$LINK: CHEBI 50148
CH$LINK: PUBCHEM CID:91695
CH$LINK: INCHIKEY RYAUSSKQMZRMAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82798
CH$LINK: COMPTOX DTXSID30860836

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.432 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1327
MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0udi-0509000000-969288f065ea3db41ac6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.21
  98.0964 C6H12N+ 1 98.0964 -0.28
  100.1121 C6H14N+ 1 100.1121 0.16
  102.0913 C5H12NO+ 1 102.0913 -0.06
  105.0698 C8H9+ 1 105.0699 -0.49
  107.0858 C8H11+ 1 107.0855 2.18
  112.112 C7H14N+ 1 112.1121 -0.82
  116.107 C6H14NO+ 1 116.107 -0.01
  117.0699 C9H9+ 1 117.0699 0.31
  119.0855 C9H11+ 1 119.0855 0
  128.1072 C7H14NO+ 1 128.107 1.95
  130.1226 C7H16NO+ 1 130.1226 0
  131.0856 C10H11+ 1 131.0855 0.34
  132.0934 C10H12+ 1 132.0934 0.08
  133.1011 C10H13+ 1 133.1012 -0.29
  145.1007 C11H13+ 1 145.1012 -3.3
  147.1168 C11H15+ 1 147.1168 -0.1
  161.1326 C12H17+ 1 161.1325 0.88
  187.1486 C14H19+ 1 187.1481 2.34
  189.1639 C14H21+ 1 189.1638 0.81
  246.2218 C17H28N+ 1 246.2216 0.87
  248.2012 C16H26NO+ 1 248.2009 1.13
  262.2167 C17H28NO+ 1 262.2165 0.64
  286.2532 C20H32N+ 1 286.2529 0.86
  304.2637 C20H34NO+ 1 304.2635 0.55
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  91.0542 24329.5 4
  98.0964 298940.2 51
  100.1121 17431.5 2
  102.0913 83775.6 14
  105.0698 74324.4 12
  107.0858 6813.1 1
  112.112 19429.9 3
  116.107 336963.6 57
  117.0699 15816.2 2
  119.0855 99451.8 17
  128.1072 9667.8 1
  130.1226 1403251.4 239
  131.0856 18463.6 3
  132.0934 46800.6 8
  133.1011 18890.4 3
  145.1007 6930.9 1
  147.1168 1396288.9 238
  161.1326 59133.1 10
  187.1486 9986.4 1
  189.1639 200878.5 34
  246.2218 8129.8 1
  248.2012 301154.7 51
  262.2167 54705.4 9
  286.2532 47505.5 8
  304.2637 5843187.5 999
//