ACCESSION: MSBNK-Eawag-EA270904
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2709
CH$NAME: Imidacloprid
CH$NAME: N-[1-[(6-chloranylpyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10ClN5O2
CH$EXACT_MASS: 255.0523
CH$SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
CH$LINK: CAS
138261-41-3
CH$LINK: CHEBI
5870
CH$LINK: KEGG
C11110
CH$LINK: PUBCHEM
CID:86418
CH$LINK: INCHIKEY
YWTYJOPNNQFBPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77934
CH$LINK: COMPTOX
DTXSID5032442
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 256.0596
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-056r-1950000000-5a4755b10a4e754f2069
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.53
71.0605 C3H7N2+ 1 71.0604 2.33
72.068 C3H8N2+ 1 72.0682 -2.35
84.0556 C3H6N3+ 1 84.0556 -0.4
97.0633 C4H7N3+ 1 97.0634 -1.12
98.0713 C4H8N3+ 1 98.0713 0.06
99.0551 C4H7N2O+ 1 99.0553 -1.61
126.0105 C6H5ClN+ 2 126.0105 -0.26
128.0261 C6H7ClN+ 2 128.0262 -0.65
133.0765 C8H9N2+ 1 133.076 3.27
141.0211 C6H6ClN2+ 2 141.0214 -2.29
146.0587 C7H6N4+ 1 146.0587 0.02
146.0714 C8H8N3+ 1 146.0713 0.73
147.0666 C7H7N4+ 1 147.0665 0.53
148.0866 C8H10N3+ 1 148.0869 -2.12
151.0183 C8H6ClN+ 1 151.0183 -0.19
158.0715 C9H8N3+ 1 158.0713 1.56
159.0667 C8H7N4+ 1 159.0665 0.8
159.0796 C9H9N3+ 1 159.0791 3.21
160.0873 C9H10N3+ 1 160.0869 2.54
167.0241 C7H6ClN3+ 1 167.0245 -2.25
167.0377 C8H8ClN2+ 1 167.0371 3.94
168.0319 C7H7ClN3+ 1 168.0323 -2.45
168.0451 C8H9ClN2+ 1 168.0449 1.03
173.0821 C9H9N4+ 1 173.0822 -0.19
174.09 C9H10N4+ 1 174.09 -0.22
175.0977 C9H11N4+ 1 175.0978 -0.93
176.0823 C9H10N3O+ 1 176.0818 2.51
180.0317 C8H7ClN3+ 1 180.0323 -3.23
181.0277 C7H6ClN4+ 1 181.0276 1.05
193.0397 C9H8ClN3+ 1 193.0401 -2.26
194.0478 C9H9ClN3+ 1 194.048 -0.57
209.0587 C9H10ClN4+ 1 209.0589 -0.62
210.0667 C9H11ClN4+ 1 210.0667 -0.07
212.0584 C9H11ClN3O+ 1 212.0585 -0.55
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0494 147318.2 8
71.0605 56880.2 3
72.068 57903.6 3
84.0556 2199027.7 122
97.0633 192312.3 10
98.0713 172427.9 9
99.0551 432830.7 24
126.0105 800464.6 44
128.0261 2274535.3 126
133.0765 78957.7 4
141.0211 92334 5
146.0587 100759.1 5
146.0714 188277.5 10
147.0666 136552.3 7
148.0866 54583.4 3
151.0183 309869 17
158.0715 33546.9 1
159.0667 33564.8 1
159.0796 35202.6 1
160.0873 31131.7 1
167.0241 161818.3 9
167.0377 155965.8 8
168.0319 48831.6 2
168.0451 42928.4 2
173.0821 391025 21
174.09 2109841.2 117
175.0977 17899780.3 999
176.0823 81338.8 4
180.0317 75669.2 4
181.0277 140099.9 7
193.0397 183030.5 10
194.0478 130413.6 7
209.0587 14640945.3 817
210.0667 947198.4 52
212.0584 1176104.5 65
//