ACCESSION: MSBNK-Athens_Univ-AU257303
RECORD_TITLE: Fenpropimorph; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.182 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$FOCUSED_ION: BASE_PEAK 304.2636
MS$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$SPLASH: splash10-0udj-0609000000-1fe931b88d05b8a6ccc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1062 C6H14NO+ 1 116.107 -6.62
  117.069 C9H9+ 1 117.0699 -7.66
  119.0845 C9H11+ 1 119.0855 -8.33
  130.1217 C7H16NO+ 1 130.1226 -7
  131.1248 C6[13]CH16NO+ 1 131.1265 -13.53
  132.0924 C10H12+ 1 132.0934 -7.3
  147.1158 C11H15+ 1 147.1168 -7.22
  148.1192 C10[13]CH15+ 1 148.1207 -10.15
  161.1311 C12H17+ 1 161.1325 -8.52
  189.1626 C14H21+ 1 189.1638 -6.31
  190.1652 C13[13]CH21+ 1 190.1677 -12.79
  248.1995 C16H26NO+ 1 248.2009 -5.43
  304.2636 C20H34NO+ 1 304.2635 0.46
  305.2669 C19[13]CH34NO+ 1 305.2674 -1.52
  306.2702 C18[13]C2H34NO+ 1 306.2707 -1.86
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.1062 30184 19
  117.069 13992 9
  119.0845 28532 18
  130.1217 235012 152
  131.1248 16464 10
  132.0924 42576 27
  147.1158 806420 522
  148.1192 82732 53
  161.1311 18704 12
  189.1626 54992 35
  190.1652 8400 5
  248.1995 13892 9
  304.2636 1541212 999
  305.2669 335688 217
  306.2702 28868 18
//