ACCESSION: MSBNK-Eawag-EA014605
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 146

CH$NAME: Fenpropimorph
CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₃NO
CH$EXACT_MASS: 303.2557
CH$SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)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 67306-03-0
CH$LINK: CHEBI 50145
CH$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 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 304.2639
MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0002-1901000000-8e7ae54ff8793c220765
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.82
  59.049 C3H7O+ 1 59.0491 -2.22
  70.0651 C4H8N+ 1 70.0651 0.06
  72.0808 C4H10N+ 1 72.0808 0.61
  81.0697 C6H9+ 1 81.0699 -1.56
  88.0756 C4H10NO+ 1 88.0757 -1.25
  91.0542 C7H7+ 1 91.0542 0.26
  98.0964 C6H12N+ 1 98.0964 0.14
  100.1125 C6H14N+ 1 100.1121 4.34
  102.0912 C5H12NO+ 1 102.0913 -1.38
  105.0699 C8H9+ 1 105.0699 -0.25
  107.086 C8H11+ 1 107.0855 4.05
  112.1121 C7H14N+ 1 112.1121 -0.14
  116.107 C6H14NO+ 1 116.107 0.08
  117.0694 C9H9+ 1 117.0699 -4.33
  119.0855 C9H11+ 1 119.0855 0.11
  130.1227 C7H16NO+ 1 130.1226 0.15
  132.0934 C10H12+ 1 132.0934 0.06
  147.1169 C11H15+ 1 147.1168 0.56
  161.1323 C12H17+ 1 161.1325 -1.1
  189.1633 C14H21+ 1 189.1638 -2.47
  304.2631 C20H34NO+ 1 304.2635 -1.29
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0698 507607.9 50
  59.049 60913.1 6
  70.0651 97530.9 9
  72.0808 91292.6 9
  81.0697 59845 5
  88.0756 41166.1 4
  91.0542 244476.7 24
  98.0964 2432155.9 241
  100.1125 45246.7 4
  102.0912 97094 9
  105.0699 633956.1 63
  107.086 54381.4 5
  112.1121 80854.2 8
  116.107 1779895.7 176
  117.0694 127852.5 12
  119.0855 654642.7 65
  130.1227 2198321.3 218
  132.0934 443690.2 44
  147.1169 10052015.8 999
  161.1323 260186.2 25
  189.1633 213426.4 21
  304.2631 2433478.4 241
//