ACCESSION: MSBNK-Eawag-EA295811
RECORD_TITLE: Fenpropidin; 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 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 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 9.5 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: splash10-00dj-3980000000-aba92bad423a8d2eec26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.12
69.0698 C5H9+ 1 69.0699 -0.68
84.0808 C5H10N+ 1 84.0808 0.05
85.0884 C5H11N+ 1 85.0886 -1.77
86.0964 C5H12N+ 1 86.0964 0.16
91.0542 C7H7+ 1 91.0542 -0.4
98.0964 C6H12N+ 1 98.0964 -0.16
105.0699 C8H9+ 1 105.0699 0.22
107.0857 C8H11+ 1 107.0855 1.15
117.0701 C9H9+ 1 117.0699 2.08
119.0855 C9H11+ 1 119.0855 -0.31
131.0855 C10H11+ 1 131.0855 -0.05
132.0933 C10H12+ 1 132.0934 -0.32
133.101 C10H13+ 1 133.1012 -1.03
145.1014 C11H13+ 1 145.1012 1.74
147.1168 C11H15+ 1 147.1168 0.02
161.1325 C12H17+ 1 161.1325 -0.04
174.1402 C13H18+ 1 174.1403 -0.59
189.1638 C14H21+ 1 189.1638 0.28
218.1905 C15H24N+ 1 218.1903 0.7
259.2293 C18H29N+ 1 259.2295 -0.66
274.2529 C19H32N+ 1 274.2529 -0.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0699 1890245.7 34
69.0698 178413.2 3
84.0808 512251.3 9
85.0884 173723.1 3
86.0964 22009809.5 401
91.0542 825727.6 15
98.0964 255186.1 4
105.0699 1866508.2 34
107.0857 206238.4 3
117.0701 74790.5 1
119.0855 1894650.8 34
131.0855 134903.9 2
132.0933 1158175.8 21
133.101 196791.9 3
145.1014 69233.6 1
147.1168 52662584.1 959
161.1325 1231421.2 22
174.1402 67976.6 1
189.1638 1522103.9 27
218.1905 544686.9 9
259.2293 236438.1 4
274.2529 54813704 999
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