ACCESSION: MSBNK-UFZ-WANA0156155BE0PH
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-2901000000-b2bfd131910138a3b46b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -3.98
  58.0649 C3H8N+ 1 58.0651 -4.61
  59.0489 C3H7O+ 1 59.0491 -4.41
  70.065 C4H8N+ 1 70.0651 -2.16
  72.0807 C4H10N+ 1 72.0808 -1.05
  88.0757 C4H10NO+ 1 88.0757 0.29
  91.0543 C7H7+ 1 91.0542 0.28
  98.0964 C6H12N+ 1 98.0964 0.21
  100.1124 C6H14N+ 1 100.1121 3.31
  102.0913 C5H12NO+ 1 102.0913 -0.44
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0855 C8H11+ 1 107.0855 0.21
  112.1121 C7H14N+ 1 112.1121 0.42
  114.0913 C6H12NO+ 1 114.0913 -0.24
  116.107 C6H14NO+ 1 116.107 0.1
  119.0855 C9H11+ 1 119.0855 0.18
  128.1071 C7H14NO+ 1 128.107 1.19
  130.1227 C7H16NO+ 1 130.1226 0.24
  131.0854 C10H11+ 1 131.0855 -0.91
  132.0934 C10H12+ 1 132.0934 0.6
  133.1011 C10H13+ 1 133.1012 -0.2
  145.1014 C11H13+ 1 145.1012 1.55
  147.1168 C11H15+ 1 147.1168 0.07
  161.1326 C12H17+ 1 161.1325 0.63
  189.1639 C14H21+ 1 189.1638 0.51
  248.2016 C16H26NO+ 1 248.2009 2.95
  304.2636 C20H34NO+ 1 304.2635 0.31
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0696 120802.3 158
  58.0649 2643.2 3
  59.0489 2348.1 3
  70.065 5706.9 7
  72.0807 13142.7 17
  88.0757 5986.6 7
  91.0543 14948.6 19
  98.0964 203511.5 266
  100.1124 2121.9 2
  102.0913 6552.6 8
  105.0699 37799.4 49
  107.0855 3697.1 4
  112.1121 7650.3 10
  114.0913 4188.2 5
  116.107 172009.7 225
  119.0855 37343.7 48
  128.1071 1885.7 2
  130.1227 202461.2 264
  131.0854 2679.9 3
  132.0934 21278.2 27
  133.1011 3059.2 4
  145.1014 1831 2
  147.1168 763671.6 999
  161.1326 21490.7 28
  189.1639 23065 30
  248.2016 3870.1 5
  304.2636 193730.7 253
//