ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER
111359
CH$LINK: COMPTOX
DTXSID0034227
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 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
//
