ACCESSION: MSBNK-Athens_Univ-AU257304
RECORD_TITLE: Fenpropimorph; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.208 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$FOCUSED_ION: BASE_PEAK 304.2633
MS$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$SPLASH: splash10-0002-0900000000-1625963de6ddd9b17e9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -5.97
  116.1062 C6H14NO+ 1 116.107 -6.75
  117.0693 C9H9+ 1 117.0699 -5.35
  118.0726 C8[13]CH9+ 1 118.0738 -10.03
  119.0847 C9H11+ 1 119.0855 -6.83
  120.0881 C8[13]CH11+ 1 120.0894 -10.95
  130.1217 C7H16NO+ 1 130.1226 -7.02
  131.0845 C10H11+ 1 131.0855 -7.85
  131.1252 C6[13]CH16NO+ 1 131.1265 -10.61
  132.0923 C10H12+ 1 132.0934 -7.61
  133.0958 C9[13]CH12+ 1 133.0973 -11.2
  145.0998 C11H13+ 1 145.1012 -9.59
  146.1066 C11H14+ 1 146.109 -16.2
  147.1158 C11H15+ 1 147.1168 -6.98
  148.1191 C10[13]CH15+ 1 148.1207 -11.21
  161.1311 C12H17+ 1 161.1325 -8.67
  189.1625 C14H21+ 1 189.1638 -6.74
  304.263 C20H34NO+ 1 304.2635 -1.54
  305.2663 C19[13]CH34NO+ 1 305.2674 -3.66
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  115.0535 17728 23
  116.1062 8212 10
  117.0693 48016 62
  118.0726 6204 8
  119.0847 100212 130
  120.0881 9132 11
  130.1217 77188 100
  131.0845 13760 17
  131.1252 5628 7
  132.0923 193084 250
  133.0958 19344 25
  145.0998 9656 12
  146.1066 5448 7
  147.1158 768564 999
  148.1191 88524 115
  161.1311 22396 29
  189.1625 9860 12
  304.263 64648 84
  305.2663 14472 18
//