ACCESSION: MSBNK-CASMI_2016-SM846103
RECORD_TITLE: Fenpropidin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8461
CH$NAME: Fenpropidin
CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H31N
CH$EXACT_MASS: 273.24565
CH$SMILES: CC(CN1CCCCC1)CC1=CC=C(C=C1)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$LINK: CHEBI
83291
CH$LINK: KEGG
C18726
CH$LINK: PUBCHEM
CID:91694
CH$LINK: INCHIKEY
MGNFYQILYYYUBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82797
CH$LINK: COMPTOX
DTXSID9058157
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.162 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 274.2524
MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-1190000000-55e37a8bb6339dc88cca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0701 C4H9+ 1 57.0699 3.08
69.07 C5H9+ 1 69.0699 1.17
84.0807 C5H10N+ 1 84.0808 -0.33
85.089 C5H11N+ 1 85.0886 4.2
86.0964 C5H12N+ 1 86.0964 -0.06
91.0542 C7H7+ 1 91.0542 -0.26
105.0699 C8H9+ 1 105.0699 -0.17
119.0855 C9H11+ 1 119.0855 -0.16
132.0932 C10H12+ 1 132.0934 -1.15
147.1168 C11H15+ 1 147.1168 -0.37
161.1325 C12H17+ 1 161.1325 0.02
189.1637 C14H21+ 1 189.1638 -0.19
218.1902 C15H24N+ 1 218.1903 -0.68
259.2295 C18H29N+ 1 259.2295 0.36
274.2529 C19H32N+ 1 274.2529 -0.2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
57.0701 26450568 25
69.07 3142695 3
84.0807 2455724.2 2
85.089 1284673 1
86.0964 98193256 95
91.0542 3653025.5 3
105.0699 8534684 8
119.0855 9638964 9
132.0932 5208664 5
147.1168 135855792 132
161.1325 4492525 4
189.1637 4748242.5 4
218.1902 2871023.2 2
259.2295 1062042.9 1
274.2529 1025798464 999
//
