ACCESSION: MSBNK-Eawag-EA014607
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-015a-1900000000-4f71968998df4d498475
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -3.03
  56.0494 C3H6N+ 1 56.0495 -0.99
  57.0698 C4H9+ 1 57.0699 -0.99
  58.065 C3H8N+ 1 58.0651 -2.51
  59.049 C3H7O+ 1 59.0491 -1.71
  70.0651 C4H8N+ 1 70.0651 0.06
  72.0808 C4H10N+ 1 72.0808 0.2
  79.0543 C6H7+ 1 79.0542 0.8
  81.0698 C6H9+ 1 81.0699 -1.44
  91.0542 C7H7+ 1 91.0542 0.15
  93.0701 C7H9+ 1 93.0699 2.51
  98.0964 C6H12N+ 1 98.0964 -0.47
  104.0619 C8H8+ 1 104.0621 -1.36
  105.0699 C8H9+ 1 105.0699 -0.25
  107.0855 C8H11+ 1 107.0855 0.03
  115.0541 C9H7+ 1 115.0542 -1.1
  116.1069 C6H14NO+ 1 116.107 -0.61
  117.0698 C9H9+ 1 117.0699 -0.31
  119.0855 C9H11+ 1 119.0855 -0.22
  130.1228 C7H16NO+ 1 130.1226 1.07
  131.0855 C10H11+ 1 131.0855 -0.59
  132.0933 C10H12+ 1 132.0934 -0.17
  145.1009 C11H13+ 1 145.1012 -2.05
  146.109 C11H14+ 1 146.109 -0.22
  147.1168 C11H15+ 1 147.1168 -0.05
  159.1173 C12H15+ 1 159.1168 3.04
  161.1324 C12H17+ 1 161.1325 -0.6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0541 55227.9 14
  56.0494 60266.1 15
  57.0698 293530.5 76
  58.065 36614.1 9
  59.049 64318.1 16
  70.0651 116316.6 30
  72.0808 30956.7 8
  79.0543 102921.8 26
  81.0698 84969.4 22
  91.0542 576579.1 149
  93.0701 50135.4 12
  98.0964 914946.3 236
  104.0619 152511.7 39
  105.0699 1734651.7 449
  107.0855 304568.8 78
  115.0541 42633 11
  116.1069 141690.8 36
  117.0698 2250356.8 582
  119.0855 2219230.9 574
  130.1228 105493.2 27
  131.0855 236325.9 61
  132.0933 3856855.8 999
  145.1009 115708.7 29
  146.109 64245.5 16
  147.1168 2206663.9 571
  159.1173 53173.2 13
  161.1324 39855.3 10
//