ACCESSION: MSBNK-UFZ-WANA015625AF82PH
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 9.129 min

MS$FOCUSED_ION: BASE_PEAK 274.2536
MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 100896.9
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$SPLASH: splash10-0002-2900000000-1af4d124081c5696d94d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.59
  58.0651 C3H8N+ 1 58.0651 -0.7
  72.0808 C4H10N+ 1 72.0808 -0.22
  91.0545 C7H7+ 1 91.0542 3.03
  98.0968 C6H12N+ 1 98.0964 3.48
  105.0702 C8H9+ 1 105.0699 3.33
  107.0859 C8H11+ 1 107.0855 3.41
  116.1074 C6H14NO+ 1 116.107 3.47
  117.0703 C9H9+ 1 117.0699 3.26
  119.0859 C9H11+ 1 119.0855 3.45
  130.1232 C7H16NO+ 1 130.1226 4.01
  131.0859 C10H11+ 1 131.0855 3.06
  132.0938 C10H12+ 1 132.0934 3.16
  147.1173 C11H15+ 1 147.1168 3.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 34554 231
  58.0651 6860.8 46
  72.0808 2350.3 15
  91.0545 13757.1 92
  98.0968 28477.5 190
  105.0702 30178.3 202
  107.0859 5128.7 34
  116.1074 4970.1 33
  117.0703 17849.1 119
  119.0859 37555.8 251
  130.1232 1873.4 12
  131.0859 2205.1 14
  132.0938 56434.8 378
  147.1173 148958 999
//