ACCESSION: MSBNK-UFZ-UF402302
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0002-1900000000-39af7489cf29ff80ad70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.38
  72.0807 C4H10N+ 1 72.0808 -1.33
  81.0698 C6H9+ 1 81.0699 -0.6
  86.0965 C5H12N+ 1 86.0964 1.09
  88.0757 C4H10NO+ 1 88.0757 0.07
  91.0542 C7H7+ 1 91.0542 -0.04
  98.0964 C6H12N+ 1 98.0964 -0.36
  100.1121 C6H14N+ 1 100.1121 0.69
  102.0914 C5H12NO+ 1 102.0913 0.62
  103.0543 C8H7+ 1 103.0542 0.23
  105.0698 C8H9+ 1 105.0699 -0.49
  107.0855 C8H11+ 1 107.0855 -0.67
  112.1121 C7H14N+ 1 112.1121 0
  114.0913 C6H12NO+ 1 114.0913 -0.03
  115.0541 C9H7+ 1 115.0542 -0.9
  116.107 C6H14NO+ 1 116.107 0.19
  117.0699 C9H9+ 1 117.0699 -0.15
  119.0855 C9H11+ 1 119.0855 -0.32
  128.1067 C7H14NO+ 1 128.107 -2.34
  130.1227 C7H16NO+ 1 130.1226 0.11
  131.0856 C10H11+ 1 131.0855 0.57
  132.0933 C10H12+ 1 132.0934 -0.15
  145.1012 C11H13+ 1 145.1012 0.28
  147.1168 C11H15+ 1 147.1168 -0.41
  148.1201 C6H16N2O2+ 1 148.1206 -3.78
  159.1169 C12H15+ 1 159.1168 0.77
  161.1325 C12H17+ 1 161.1325 0.12
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.065 25962.1 15
  72.0807 16164.4 9
  81.0698 20974.7 12
  86.0965 8016 4
  88.0757 9373.8 5
  91.0542 131364.5 79
  98.0964 453576.1 274
  100.1121 4087 2
  102.0914 18661.3 11
  103.0543 3351.4 2
  105.0698 508754.2 308
  107.0855 95128.1 57
  112.1121 9758.8 5
  114.0913 4296.1 2
  115.0541 3426.8 2
  116.107 90933.3 55
  117.0699 276326.6 167
  119.0855 651919.4 395
  128.1067 4726.4 2
  130.1227 91659.4 55
  131.0856 35111.7 21
  132.0933 916371.2 555
  145.1012 35057.3 21
  147.1168 1648353.5 999
  148.1201 129565.5 78
  159.1169 18178.9 11
  161.1325 32374.6 19
//