ACCESSION: MSBNK-Eawag-EA014610
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0udi-0309000000-09a63c6b0b110ecf4649
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.69
91.0542 C7H7+ 1 91.0542 -0.29
98.0964 C6H12N+ 1 98.0964 -0.26
100.1118 C6H14N+ 1 100.1121 -3.26
102.0912 C5H12NO+ 1 102.0913 -1.38
105.0698 C8H9+ 1 105.0699 -1.11
112.112 C7H14N+ 1 112.1121 -0.32
114.0915 C6H12NO+ 1 114.0913 1.84
116.107 C6H14NO+ 1 116.107 -0.26
117.0697 C9H9+ 1 117.0699 -1.25
119.0852 C9H11+ 1 119.0855 -2.83
130.1226 C7H16NO+ 1 130.1226 -0.31
133.1013 C10H13+ 1 133.1012 1.15
147.1168 C11H15+ 1 147.1168 -0.11
161.1322 C12H17+ 1 161.1325 -1.78
189.1637 C14H21+ 1 189.1638 -0.3
248.2003 C16H26NO+ 1 248.2009 -2.18
304.2634 C20H34NO+ 1 304.2635 -0.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.0698 136427.3 9
91.0542 43677.8 2
98.0964 490594.5 32
100.1118 16351.6 1
102.0912 19677.1 1
105.0698 37681.8 2
112.112 30850.2 2
114.0915 23757.6 1
116.107 1230361.1 81
117.0697 16652 1
119.0852 26011.2 1
130.1226 1386068.4 91
133.1013 20630.9 1
147.1168 2711851.6 179
161.1322 75496.4 5
189.1637 336987.1 22
248.2003 70067.5 4
304.2634 15072574.6 999
//
