ACCESSION: MSBNK-UFZ-UF402301
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0f6t-1903000000-01b715c061ada400c79a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.72
  72.0807 C4H10N+ 1 72.0808 -1.01
  81.0698 C6H9+ 1 81.0699 -1.17
  86.0964 C5H12N+ 1 86.0964 -0.42
  88.0757 C4H10NO+ 1 88.0757 0.33
  91.0543 C7H7+ 1 91.0542 0.55
  98.0964 C6H12N+ 1 98.0964 -0.05
  100.1121 C6H14N+ 1 100.1121 0.16
  102.0913 C5H12NO+ 1 102.0913 0.09
  105.0699 C8H9+ 1 105.0699 -0.2
  107.0855 C8H11+ 1 107.0855 -0.53
  112.1122 C7H14N+ 1 112.1121 0.82
  114.0913 C6H12NO+ 1 114.0913 -0.17
  116.107 C6H14NO+ 1 116.107 0.19
  117.0698 C9H9+ 1 117.0699 -0.6
  119.0856 C9H11+ 1 119.0855 0.26
  128.107 C7H14NO+ 1 128.107 0.16
  130.1227 C7H16NO+ 1 130.1226 0.23
  131.0853 C10H11+ 1 131.0855 -1.99
  132.0934 C10H12+ 1 132.0934 0.31
  133.1013 C10H13+ 1 133.1012 0.74
  147.1168 C11H15+ 1 147.1168 -0.1
  148.1201 C6H16N2O2+ 1 148.1206 -3.37
  161.1326 C12H17+ 1 161.1325 0.69
  189.164 C14H21+ 1 189.1638 1.05
  248.201 C16H26NO+ 1 248.2009 0.39
  262.2162 C17H28NO+ 1 262.2165 -1.45
  286.2529 C20H32N+ 1 286.2529 -0.1
  304.2637 C20H34NO+ 1 304.2635 0.85
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  70.0651 5935 5
  72.0807 8849.5 8
  81.0698 5343.6 4
  86.0964 3862.8 3
  88.0757 5223.9 4
  91.0543 22476.3 21
  98.0964 238787.5 223
  100.1121 4086 3
  102.0913 9782.9 9
  105.0699 41030.3 38
  107.0855 3339.1 3
  112.1122 8120.1 7
  114.0913 7626 7
  116.107 283972.9 265
  117.0698 2895.2 2
  119.0856 35956.9 33
  128.107 4175.3 3
  130.1227 328989.6 307
  131.0853 2482.2 2
  132.0934 19197.8 17
  133.1013 4575.4 4
  147.1168 1067762.2 999
  148.1201 47362.9 44
  161.1326 30503.7 28
  189.164 46495.8 43
  248.201 11969 11
  262.2162 2821 2
  286.2529 3087.2 2
  304.2637 823720.1 770
//