ACCESSION: MSBNK-Eawag-EA014613
RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-015a-1900000000-93e8c7c09e427337fa34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.12
56.0494 C3H6N+ 1 56.0495 -1.71
57.0698 C4H9+ 1 57.0699 -1.69
58.0651 C3H8N+ 1 58.0651 -0.79
59.0491 C3H7O+ 1 59.0491 -1.21
70.0651 C4H8N+ 1 70.0651 -0.65
72.0807 C4H10N+ 1 72.0808 -1.47
79.0542 C6H7+ 1 79.0542 -0.34
81.0698 C6H9+ 1 81.0699 -0.82
88.0756 C4H10NO+ 1 88.0757 -1.25
91.0542 C7H7+ 1 91.0542 -0.62
93.0697 C7H9+ 1 93.0699 -2.22
98.0964 C6H12N+ 1 98.0964 -0.57
102.0914 C5H12NO+ 1 102.0913 0.58
104.062 C8H8+ 1 104.0621 -0.4
105.0699 C8H9+ 1 105.0699 -0.25
107.0854 C8H11+ 1 107.0855 -0.72
115.0541 C9H7+ 1 115.0542 -1.27
116.1069 C6H14NO+ 1 116.107 -0.61
117.0698 C9H9+ 1 117.0699 -0.4
119.0855 C9H11+ 1 119.0855 -0.31
130.1226 C7H16NO+ 1 130.1226 -0.62
131.0855 C10H11+ 1 131.0855 -0.59
132.0933 C10H12+ 1 132.0934 -0.32
145.1011 C11H13+ 1 145.1012 -0.74
146.1089 C11H14+ 1 146.109 -0.63
147.1168 C11H15+ 1 147.1168 -0.25
159.1168 C12H15+ 1 159.1168 0.15
161.1325 C12H17+ 1 161.1325 0.27
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0541 19613.9 7
56.0494 49824.8 19
57.0698 218561 84
58.0651 23124 8
59.0491 33431.3 12
70.0651 75422.3 29
72.0807 16597.1 6
79.0542 63264.2 24
81.0698 37983.9 14
88.0756 10810.7 4
91.0542 346022.6 134
93.0697 27248.4 10
98.0964 512247.8 198
102.0914 21744.8 8
104.062 86078 33
105.0699 1119349.8 434
107.0854 195864.5 76
115.0541 23749.1 9
116.1069 50576.7 19
117.0698 1596442.9 620
119.0855 1425765.6 553
130.1226 59968.1 23
131.0855 115246.1 44
132.0933 2571911.8 999
145.1011 60925.1 23
146.1089 41345.7 16
147.1168 1562258.8 606
159.1168 39020.1 15
161.1325 34739.5 13
//
