ACCESSION: MSBNK-Eawag-EA295812
RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0002-2900000000-d03917a23cbeb7de457e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.12
57.0699 C4H9+ 1 57.0699 -0.12
67.0543 C5H7+ 1 67.0542 1.84
69.0699 C5H9+ 1 69.0699 0.63
79.0543 C6H7+ 1 79.0542 1.05
84.0807 C5H10N+ 1 84.0808 -0.31
85.0886 C5H11N+ 1 85.0886 -0.24
86.0965 C5H12N+ 1 86.0964 0.28
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 -0.07
98.0964 C6H12N+ 1 98.0964 -0.16
104.0626 C8H8+ 1 104.0621 4.98
105.0699 C8H9+ 1 105.0699 -0.16
107.0855 C8H11+ 1 107.0855 -0.25
117.0698 C9H9+ 1 117.0699 -0.4
119.0855 C9H11+ 1 119.0855 -0.22
131.0856 C10H11+ 1 131.0855 0.18
132.0933 C10H12+ 1 132.0934 -0.32
133.101 C10H13+ 1 133.1012 -1.03
145.1013 C11H13+ 1 145.1012 1.06
146.1088 C11H14+ 1 146.109 -1.38
147.1168 C11H15+ 1 147.1168 -0.11
159.117 C12H15+ 1 159.1168 1.09
161.1324 C12H17+ 1 161.1325 -0.6
174.1404 C13H18+ 1 174.1403 0.45
189.1638 C14H21+ 1 189.1638 0.12
218.1904 C15H24N+ 1 218.1903 0.25
258.2226 C18H28N+ 1 258.2216 3.73
259.2301 C18H29N+ 1 259.2295 2.66
274.2531 C19H32N+ 1 274.2529 0.52
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0542 50110.5 1
57.0699 1941172.9 39
67.0543 76826 1
69.0699 322381.7 6
79.0543 73454.2 1
84.0807 819234.6 16
85.0886 187371.3 3
86.0965 16837634.8 345
91.0542 1460774.8 29
93.0699 163696.6 3
98.0964 265501.6 5
104.0626 61997.2 1
105.0699 7750185.6 159
107.0855 1128969.7 23
117.0698 1446249.4 29
119.0855 10415721.3 213
131.0856 246862.6 5
132.0933 11111074.8 228
133.101 87717.2 1
145.1013 434939.7 8
146.1088 163195.3 3
147.1168 48652654.7 999
159.117 132295.2 2
161.1324 1058150.3 21
174.1404 95792.1 1
189.1638 256680.2 5
218.1904 116103.6 2
258.2226 97658 2
259.2301 62666 1
274.2531 3587664 73
//
