ACCESSION: MSBNK-Eawag-EA014611
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0002-1901000000-425eb15923b1bd4ad577
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.53
57.0698 C4H9+ 1 57.0699 -1.34
58.065 C3H8N+ 1 58.0651 -2.16
59.0491 C3H7O+ 1 59.0491 -0.53
70.0651 C4H8N+ 1 70.0651 -0.51
72.0807 C4H10N+ 1 72.0808 -0.5
81.0698 C6H9+ 1 81.0699 -1.19
86.0964 C5H12N+ 1 86.0964 -0.42
88.0756 C4H10NO+ 1 88.0757 -0.46
91.0542 C7H7+ 1 91.0542 -0.29
98.0964 C6H12N+ 1 98.0964 0.14
100.1121 C6H14N+ 1 100.1121 -0.16
102.0914 C5H12NO+ 1 102.0913 0.19
105.0699 C8H9+ 1 105.0699 -0.25
107.0856 C8H11+ 1 107.0855 0.4
112.1122 C7H14N+ 1 112.1121 0.84
114.0914 C6H12NO+ 1 114.0913 0.7
116.107 C6H14NO+ 1 116.107 -0.09
117.0698 C9H9+ 1 117.0699 -0.83
119.0855 C9H11+ 1 119.0855 -0.22
130.1226 C7H16NO+ 1 130.1226 -0.39
131.0856 C10H11+ 1 131.0855 0.41
132.0933 C10H12+ 1 132.0934 -0.62
145.101 C11H13+ 1 145.1012 -1.15
147.1168 C11H15+ 1 147.1168 0.16
161.1324 C12H17+ 1 161.1325 -0.73
189.1636 C14H21+ 1 189.1638 -0.94
248.201 C16H26NO+ 1 248.2009 0.24
304.2644 C20H34NO+ 1 304.2635 2.92
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0494 29852.9 4
57.0698 313580.5 43
58.065 39308.6 5
59.0491 29108.4 4
70.0651 66735.8 9
72.0807 74018 10
81.0698 49146.1 6
86.0964 40877.5 5
88.0756 43024.6 5
91.0542 153531.3 21
98.0964 1685711.8 234
100.1121 21097.1 2
102.0914 78130.5 10
105.0699 414854.3 57
107.0856 73630 10
112.1122 51117.6 7
114.0914 24657.2 3
116.107 1317986.6 183
117.0698 56370.2 7
119.0855 481527.9 66
130.1226 1602629.7 222
131.0856 36902.1 5
132.0933 311913.5 43
145.101 21621.1 3
147.1168 7180680.1 999
161.1324 224467 31
189.1636 183739.4 25
248.201 42940.3 5
304.2644 2241334.2 311
//
