ACCESSION: MSBNK-Athens_Univ-AU257306
RECORD_TITLE: Fenpropimorph; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.5 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.5 eV
AC$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 10.185 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$SPLASH: splash10-0udj-2609000000-60a9c17ed0d151f4b904
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0693 C4H9+ 1 57.0699 -10.1
  70.0642 C4H8N+ 1 70.0651 -13.78
  72.08 C4H10N+ 1 72.0808 -10.63
  88.0749 C4H10NO+ 1 88.0757 -9.38
  91.054 C7H7+ 1 91.0542 -2.26
  98.0964 C6H12N+ 1 98.0964 -0.59
  99.0995 C5[13]CH12N+ 1 99.1003 -8.45
  102.0911 C5H12NO+ 1 102.0913 -2.61
  105.0702 C8H9+ 1 105.0699 3.03
  116.1075 C6H14NO+ 1 116.107 4.8
  117.0696 C9H9+ 1 117.0699 -2.41
  117.1108 C5[13]CH14NO+ 1 117.1109 -1.18
  119.0851 C9H11+ 1 119.0855 -3.78
  130.1224 C7H16NO+ 1 130.1226 -1.7
  131.126 C6[13]CH16NO+ 1 131.1265 -4.5
  132.0925 C10H12+ 1 132.0934 -6.78
  147.1163 C11H15+ 1 147.1168 -3.87
  148.1193 C10[13]CH15+ 1 148.1207 -9.45
  161.1314 C12H17+ 1 161.1325 -6.73
  189.1626 C14H21+ 1 189.1638 -6.3
  248.1997 C16H26NO+ 1 248.2009 -4.96
  304.2637 C20H34NO+ 1 304.2635 0.76
  306.2699 C18[13]C2H34NO+ 1 306.2707 -2.79
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0693 65832 64
  70.0642 7204 7
  72.08 12612 12
  88.0749 5448 5
  91.054 12768 12
  98.0964 144812 141
  99.0995 9784 9
  102.0911 6168 6
  105.0702 20228 19
  116.1075 97712 95
  117.0696 7280 7
  117.1108 6996 6
  119.0851 27276 26
  130.1224 126508 123
  131.126 9824 9
  132.0925 26876 26
  147.1163 379708 371
  148.1193 34928 34
  161.1314 8984 8
  189.1626 20684 20
  248.1997 6088 5
  304.2637 1022448 999
  306.2699 32940 32
//