MassBank Record: SM822901



 Icaridin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM822901
RECORD_TITLE: Icaridin; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8229

CH$NAME: Icaridin CH$NAME: Bbutan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H23NO3 CH$EXACT_MASS: 229.16779 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO 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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 10.673 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.1749 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-1900000000-3091ee70fee1b0a81638 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 3.25 57.0337 C3H5O+ 1 57.0335 4.04 57.0701 C4H9+ 1 57.0699 3.68 67.0543 C5H7+ 1 67.0542 1.75 69.07 C5H9+ 1 69.0699 1.72 70.0652 C4H8N+ 1 70.0651 1.49 71.0492 C4H7O+ 1 71.0491 1.41 83.0855 C6H11+ 1 83.0855 0.06 84.0808 C5H10N+ 1 84.0808 0.76 93.0699 C7H9+ 1 93.0699 0.45 95.0856 C7H11+ 1 95.0855 0.67 112.1122 C7H14N+ 1 112.1121 0.72 113.0962 C7H13O+ 1 113.0961 0.9 128.0707 C6H10NO2+ 1 128.0706 0.46 130.1227 C7H16NO+ 1 130.1226 0.49 156.102 C8H14NO2+ 1 156.1019 0.73 174.1126 C8H16NO3+ 1 174.1125 0.81 186.1853 C11H24NO+ 1 186.1852 0.48 230.1753 C12H24NO3+ 1 230.1751 0.88 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 56.0497 1310358.8 3 57.0337 539784.6 1 57.0701 1537758.6 3 67.0543 7602907 17 69.07 2132347.8 4 70.0652 3135610.2 7 71.0492 13859648 31 83.0855 528750.9 1 84.0808 7751883 17 93.0699 1770159.6 4 95.0856 22018050 50 112.1122 27630128 63 113.0962 8436155 19 128.0707 12633408 29 130.1227 434910208 999 156.102 30431112 69 174.1126 21231846 48 186.1853 2107949.5 4 230.1753 14895894 34 //