ACCESSION: MSBNK-Eawag-EA295814
RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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: splash10-0002-1910000000-b715ec62b25d3ca8e2e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0807 C5H10N+ 1 84.0808 -0.43
86.0964 C5H12N+ 1 86.0964 -0.3
91.0542 C7H7+ 1 91.0542 -0.73
98.0965 C6H12N+ 1 98.0964 0.76
103.0541 C8H7+ 1 103.0542 -1.13
105.0698 C8H9+ 1 105.0699 -0.54
107.0854 C8H11+ 1 107.0855 -0.81
117.0698 C9H9+ 1 117.0699 -0.31
119.0855 C9H11+ 1 119.0855 -0.31
131.0857 C10H11+ 1 131.0855 1.25
132.0933 C10H12+ 1 132.0934 -0.32
133.1011 C10H13+ 1 133.1012 -0.65
140.1428 C9H18N+ 1 140.1434 -4.4
145.1013 C11H13+ 1 145.1012 0.99
147.1167 C11H15+ 1 147.1168 -0.52
161.1324 C12H17+ 1 161.1325 -0.48
189.1637 C14H21+ 1 189.1638 -0.46
216.1747 C15H22N+ 1 216.1747 0.11
218.1902 C15H24N+ 1 218.1903 -0.35
232.2055 C16H26N+ 1 232.206 -1.88
259.2293 C18H29N+ 1 259.2295 -0.58
274.2528 C19H32N+ 1 274.2529 -0.46
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
84.0807 156848.1 3
86.0964 10939276.4 250
91.0542 913121.6 20
98.0965 228885.6 5
103.0541 176328.9 4
105.0698 2131687.9 48
107.0854 179400.7 4
117.0698 307328.7 7
119.0855 3272621.2 75
131.0857 191294.5 4
132.0933 1149366.1 26
133.1011 450893.6 10
140.1428 62298.6 1
145.1013 224447.1 5
147.1167 43561657.8 999
161.1324 1810984.9 41
189.1637 3446621.5 79
216.1747 214349.3 4
218.1902 5709465.4 130
232.2055 119637.2 2
259.2293 318477.8 7
274.2528 3165210.5 72
//
