ACCESSION: MSBNK-UFZ-UF402304
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4023

CH$NAME: Fenpropimorph
CH$NAME: 4-[3-(4-Tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₃NO
CH$EXACT_MASS: 303.2562
CH$SMILES: CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
CH$LINK: CAS 67306-03-0
CH$LINK: CHEBI 50148
CH$LINK: PUBCHEM CID:91695
CH$LINK: INCHIKEY RYAUSSKQMZRMAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82798
CH$LINK: COMPTOX DTXSID30860836

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.432 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1327
MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-000t-0900000000-9099f4920ef471897461
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0757 C4H10NO+ 1 88.0757 0.51
  91.0542 C7H7+ 1 91.0542 -0.79
  98.0963 C6H12N+ 1 98.0964 -0.98
  100.112 C6H14N+ 1 100.1121 -0.91
  102.0913 C5H12NO+ 1 102.0913 -0.58
  103.054 C8H7+ 1 103.0542 -1.92
  105.0698 C8H9+ 1 105.0699 -0.78
  107.0852 C8H11+ 1 107.0855 -2.74
  112.1121 C7H14N+ 1 112.1121 0.07
  114.091 C6H12NO+ 1 114.0913 -3.31
  115.0542 C9H7+ 1 115.0542 0.16
  116.1069 C6H14NO+ 1 116.107 -0.67
  117.0698 C9H9+ 1 117.0699 -0.99
  119.0855 C9H11+ 1 119.0855 -0.07
  128.1072 C7H14NO+ 1 128.107 1.95
  130.1226 C7H16NO+ 1 130.1226 -0.47
  131.0854 C10H11+ 1 131.0855 -1.06
  132.0932 C10H12+ 1 132.0934 -0.84
  133.1011 C10H13+ 1 133.1012 -0.63
  145.1009 C11H13+ 1 145.1012 -2.25
  147.1167 C11H15+ 1 147.1168 -0.62
  159.1172 C12H15+ 1 159.1168 2.11
  161.1325 C12H17+ 1 161.1325 0.03
  187.148 C14H19+ 1 187.1481 -0.43
  189.1637 C14H21+ 1 189.1638 -0.16
  246.2215 C17H28N+ 1 246.2216 -0.5
  248.2009 C16H26NO+ 1 248.2009 0.21
  262.2166 C17H28NO+ 1 262.2165 0.06
  286.2528 C20H32N+ 1 286.2529 -0.31
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  88.0757 11142.6 3
  91.0542 65765.9 23
  98.0963 499393.3 178
  100.112 28068.4 10
  102.0913 148915 53
  103.054 12413.7 4
  105.0698 174548.2 62
  107.0852 17143.4 6
  112.1121 45976.7 16
  114.091 16533.2 5
  115.0542 12238.6 4
  116.1069 824190.4 295
  117.0698 52190.1 18
  119.0855 205092.5 73
  128.1072 17853.1 6
  130.1226 2788488.5 999
  131.0854 36848.9 13
  132.0932 89753.6 32
  133.1011 25287.7 9
  145.1009 18050.2 6
  147.1167 2771839 993
  159.1172 11383.6 4
  161.1325 115174.7 41
  187.148 15489 5
  189.1637 370626.4 132
  246.2215 11551.4 4
  248.2009 583749.1 209
  262.2166 93919 33
  286.2528 89473.2 32
//