ACCESSION: MSBNK-Eawag-EA014606
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0002-1900000000-6ac5f9689ed1fcfb77ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -2.06
57.0698 C4H9+ 1 57.0699 -0.82
59.0492 C3H7O+ 1 59.0491 0.66
70.0652 C4H8N+ 1 70.0651 1.35
72.0807 C4H10N+ 1 72.0808 -1.19
79.0546 C6H7+ 1 79.0542 4.47
81.0701 C6H9+ 1 81.0699 2.38
86.0964 C5H12N+ 1 86.0964 -0.76
88.0755 C4H10NO+ 1 88.0757 -2.5
91.0543 C7H7+ 1 91.0542 0.92
93.0701 C7H9+ 1 93.0699 2.72
98.0965 C6H12N+ 1 98.0964 0.35
102.0913 C5H12NO+ 1 102.0913 -0.49
105.0699 C8H9+ 1 105.0699 0.22
107.0855 C8H11+ 1 107.0855 -0.53
112.1116 C7H14N+ 1 112.1121 -4.07
116.107 C6H14NO+ 1 116.107 0.43
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.61
130.1227 C7H16NO+ 1 130.1226 0.46
131.0856 C10H11+ 1 131.0855 0.41
132.0934 C10H12+ 1 132.0934 0.44
145.1017 C11H13+ 1 145.1012 3.81
146.1096 C11H14+ 1 146.109 4.3
147.1169 C11H15+ 1 147.1168 0.7
159.1172 C12H15+ 1 159.1168 2.22
161.1322 C12H17+ 1 161.1325 -1.72
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0494 50656.5 7
57.0698 409587 60
59.0492 60761 8
70.0652 125295.4 18
72.0807 71963.2 10
79.0546 39307 5
81.0701 64343.1 9
86.0964 37640 5
88.0755 38596.4 5
91.0543 342341.2 50
93.0701 43946.6 6
98.0965 1881170.4 275
102.0913 62470.6 9
105.0699 1502422.5 220
107.0855 222863.2 32
112.1116 33309.6 4
116.107 455125.6 66
117.0699 550457.8 80
119.0856 1855896.1 272
130.1227 598288.6 87
131.0856 66220.1 9
132.0934 2358680.6 346
145.1017 128806.9 18
146.1096 47269.2 6
147.1169 6809490.3 999
159.1172 47250 6
161.1322 168130.3 24
//
