ACCESSION: MSBNK-Athens_Univ-AU257305
RECORD_TITLE: Fenpropimorph; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2573

CH$NAME: Fenpropimorph
CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₃NO
CH$EXACT_MASS: 303.2562147
CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
CH$LINK: CAS 67564-91-4
CH$LINK: KEGG C18787
CH$LINK: PUBCHEM CID:93365
CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N
CH$LINK: CHEMSPIDER 84290
CH$LINK: COMPTOX DTXSID4034601

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.200 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 304.2635
MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00ls-0900000000-a6b7a1d3430690a9c08d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.81
  116.0593 C8[13]CH7+ 1 116.0581 10.2
  116.106 C6H14NO+ 1 116.107 -8.65
  117.0695 C9H9+ 1 117.0699 -3.49
  118.0728 C8[13]CH9+ 1 118.0738 -8.72
  119.0848 C9H11+ 1 119.0855 -5.86
  120.0881 C8[13]CH11+ 1 120.0894 -10.96
  129.0691 C10H9+ 1 129.0699 -6.28
  130.0764 C10H10+ 1 130.0777 -10.03
  130.1216 C7H16NO+ 1 130.1226 -7.9
  131.0845 C10H11+ 1 131.0855 -7.72
  132.0926 C10H12+ 1 132.0934 -5.59
  133.096 C9[13]CH12+ 1 133.0973 -9.42
  134.1 C8[13]C2H12+ 1 134.1006 -4.68
  145.0999 C11H13+ 1 145.1012 -8.62
  146.1074 C11H14+ 1 146.109 -10.8
  147.116 C11H15+ 1 147.1168 -5.34
  148.1191 C10[13]CH15+ 1 148.1207 -11.09
  149.1236 C9[13]C2H15+ 1 149.1241 -3.48
  159.1159 C12H15+ 1 159.1168 -5.62
  161.1312 C12H17+ 1 161.1325 -7.65
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.0537 39928 136
  116.0593 6608 22
  116.106 1712 5
  117.0695 116256 396
  118.0728 15868 54
  119.0848 104616 356
  120.0881 11000 37
  129.0691 2348 8
  130.0764 2000 6
  130.1216 8988 30
  131.0845 30176 102
  132.0926 293020 999
  133.096 31528 107
  134.1 1932 6
  145.0999 10664 36
  146.1074 8140 27
  147.116 231972 790
  148.1191 29296 99
  149.1236 1876 6
  159.1159 6584 22
  161.1312 6820 23
//