MassBank Record: UF420701



 Icaridin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF420701
RECORD_TITLE: Icaridin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4207

CH$NAME: Icaridin CH$NAME: Butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H23NO3 CH$EXACT_MASS: 229.1678 CH$SMILES: O=C(OC(C)CC)N1C(CCO)CCCC1 CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: PUBCHEM CID:125098 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 111359
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 23.925 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.1758 MS$FOCUSED_ION: PRECURSOR_M/Z 230.1751 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-3z00000000-46e5423e2b1f9aa6a625 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0492 C4H7O+ 1 71.0491 0.5 95.0859 C7H11+ 1 95.0855 3.77 112.1123 C7H14N+ 1 112.1121 1.97 128.0711 C6H10NO2+ 1 128.0706 3.68 130.123 C7H16NO+ 1 130.1226 2.93 156.1025 C8H14NO2+ 1 156.1019 3.59 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 71.0492 1505.1 22 95.0859 7045.1 106 112.1123 8182.6 123 128.0711 2967.1 44 130.123 66358.7 999 156.1025 2272.8 34 //