ACCESSION: MSBNK-CASMI_2016-SM844801
RECORD_TITLE: Acetamiprid; 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 8448
CH$NAME: Acetamiprid
CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11ClN4
CH$EXACT_MASS: 222.06722
CH$SMILES: CN(CC1=CN=C(Cl)C=C1)C(\C)=N\C#N
CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+
CH$LINK: CAS
160430-64-8
CH$LINK: CHEBI
39164
CH$LINK: CHEMSPIDER
184719
CH$LINK: COMPTOX
DTXSID0034300
CH$LINK: INCHIKEY
WCXDHFDTOYPNIE-RIYZIHGNSA-N
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 7.021 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.0742
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745
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$SPLASH: splash10-00b9-3950000000-924e6a7d09f5379ad2ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.39
63.0231 C5H3+ 1 63.0229 2.73
72.9839 C3H2Cl+ 1 72.984 -0.71
73.0761 C3H9N2+ 1 73.076 1.19
81.0335 C5H5O+ 1 81.0335 -0.28
90.0338 C6H4N+ 1 90.0338 0.13
91.0417 C6H5N+ 1 91.0417 0.61
98.9996 C5H4Cl+ 1 98.9996 -0.41
126.0105 C6H5ClN+ 1 126.0105 0.06
144.021 C6H7ClNO+ 1 144.0211 -0.3
146.0712 C8H8N3+ 1 146.0713 -0.46
155.0371 C7H8ClN2+ 1 155.0371 0.55
168.0321 C7H7ClN3+ 1 168.0323 -0.93
181.0526 C9H10ClN2+ 1 181.0527 -0.29
182.0482 C8H9ClN3+ 1 182.048 1.17
187.0979 C10H11N4+ 1 187.0978 0.4
196.0636 C9H11ClN3+ 1 196.0636 0.18
206.048 C10H9ClN3+ 1 206.048 0.08
223.0745 C10H12ClN4+ 1 223.0745 0.06
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.0497 59258432 358
63.0231 256747.8 1
72.9839 443533.3 2
73.0761 260696.9 1
81.0335 290913.6 1
90.0338 4789857.5 28
91.0417 436848.1 2
98.9996 1739988.4 10
126.0105 165009840 999
144.021 1564099 9
146.0712 367338.1 2
155.0371 502378.8 3
168.0321 253195.5 1
181.0526 1990166.9 12
182.0482 572951.1 3
187.0979 3203299.5 19
196.0636 1681407.2 10
206.048 1524333.9 9
223.0745 98269688 594
//
