ACCESSION: MSBNK-UFZ-WANA015613D9F1PH
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 303.256214676
CH$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 80641-49-2
CH$LINK: CHEBI 143732
CH$LINK: KEGG C18787
CH$LINK: PUBCHEM CID:93365
CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N
CH$LINK: CHEMSPIDER 84290
CH$LINK: COMPTOX DTXSID4034601

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.321 min

MS$FOCUSED_ION: BASE_PEAK 304.2642
MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33165298
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 3.11.2

PK$SPLASH: splash10-0udj-1907000000-c624ff38291aa306c5c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.72
  58.0649 C3H8N+ 1 58.0651 -3.96
  59.0489 C3H7O+ 1 59.0491 -4.6
  70.065 C4H8N+ 1 70.0651 -2.16
  72.0807 C4H10N+ 1 72.0808 -1.37
  88.0756 C4H10NO+ 1 88.0757 -0.58
  91.0542 C7H7+ 1 91.0542 -0.05
  98.0964 C6H12N+ 1 98.0964 -0.41
  102.0913 C5H12NO+ 1 102.0913 -0.66
  105.0698 C8H9+ 1 105.0699 -0.79
  112.112 C7H14N+ 1 112.1121 -0.74
  114.0914 C6H12NO+ 1 114.0913 0.56
  116.1069 C6H14NO+ 1 116.107 -0.56
  119.0854 C9H11+ 1 119.0855 -1.23
  128.107 C7H14NO+ 1 128.107 0.24
  130.1226 C7H16NO+ 1 130.1226 -0.34
  131.0856 C10H11+ 1 131.0855 0.26
  132.0933 C10H12+ 1 132.0934 -0.44
  133.1012 C10H13+ 1 133.1012 -0.09
  147.1167 C11H15+ 1 147.1168 -0.55
  161.1323 C12H17+ 1 161.1325 -0.79
  189.1637 C14H21+ 1 189.1638 -0.54
  246.222 C17H28N+ 1 246.2216 1.49
  248.2006 C16H26NO+ 1 248.2009 -0.99
  286.2529 C20H32N+ 1 286.2529 -0.09
  304.2634 C20H34NO+ 1 304.2635 -0.2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0696 209906.7 93
  58.0649 3917.6 1
  59.0489 4202.1 1
  70.065 7871.2 3
  72.0807 15422 6
  88.0756 7220.3 3
  91.0542 17889.2 7
  98.0964 305044.8 135
  102.0913 14229.9 6
  105.0698 18964.5 8
  112.112 15190.6 6
  114.0914 8046.9 3
  116.1069 535709.3 238
  119.0854 20431.3 9
  128.107 6898.8 3
  130.1226 628814.4 279
  131.0856 4854.9 2
  132.0933 6246.5 2
  133.1012 9295.6 4
  147.1167 1379711.8 613
  161.1323 39321.4 17
  189.1637 116755.5 51
  246.222 4302.7 1
  248.2006 22349.9 9
  286.2529 7159.2 3
  304.2634 2247187 999
//