ACCESSION: MSBNK-Eawag-EA295801
RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 35%; 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 2958
CH$NAME: Fenpropidin
CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methyl-propyl]piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H31N
CH$EXACT_MASS: 273.2457
CH$SMILES: c1cc(ccc1CC(CN2CCCCC2)C)C(C)(C)C
CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
CH$LINK: CAS
67306-00-7
CH$LINK: PUBCHEM
CID:91694
CH$LINK: INCHIKEY
MGNFYQILYYYUBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82797
CH$LINK: COMPTOX
DTXSID9058157
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 274.253
MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529
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: splash10-006t-1970000000-a9d39419006bd2720a39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0806 C5H10N+ 1 84.0808 -2.57
86.0965 C5H12N+ 1 86.0964 0.51
91.0543 C7H7+ 1 91.0542 1.24
98.0963 C6H12N+ 1 98.0964 -0.98
103.0543 C8H7+ 1 103.0542 1
105.0699 C8H9+ 1 105.0699 0.41
107.0857 C8H11+ 1 107.0855 1.8
117.0696 C9H9+ 1 117.0699 -2.11
119.0856 C9H11+ 1 119.0855 0.7
131.0857 C10H11+ 1 131.0855 1.55
132.0934 C10H12+ 1 132.0934 0.44
133.1011 C10H13+ 1 133.1012 -0.58
145.1018 C11H13+ 1 145.1012 4.23
147.1169 C11H15+ 1 147.1168 0.56
161.1326 C12H17+ 1 161.1325 0.95
189.1639 C14H21+ 1 189.1638 0.54
216.175 C15H22N+ 1 216.1747 1.73
218.1904 C15H24N+ 1 218.1903 0.29
232.2057 C16H26N+ 1 232.206 -1.32
259.2299 C18H29N+ 1 259.2295 1.92
274.253 C19H32N+ 1 274.2529 0.12
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
84.0806 253289.5 4
86.0965 14412529.3 234
91.0543 1346514.6 21
98.0963 257712 4
103.0543 173945.4 2
105.0699 3139130.4 51
107.0857 299671.4 4
117.0696 361354.6 5
119.0856 4667506.3 76
131.0857 338082 5
132.0934 1285573.7 20
133.1011 606691.4 9
145.1018 324569.1 5
147.1169 61294426.7 999
161.1326 2738572.1 44
189.1639 5025841 81
216.175 218207.9 3
218.1904 7936885.3 129
232.2057 176105 2
259.2299 496323.1 8
274.253 53840609.7 877
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