ACCESSION: MSBNK-LCSB-LU006003
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 60
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6489
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6486
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Imidacloprid
CH$NAME: N-[1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10ClN5O2
CH$EXACT_MASS: 255.0523
CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1
CH$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: KEGG
C11110
CH$LINK: PUBCHEM
CID:86418
CH$LINK: INCHIKEY
YWTYJOPNNQFBPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77934
AC$INSTRUMENT: Q Exactive 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 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.341 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4158896.6875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-056r-2950000000-4a377dec31b69e565825
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.72
71.0603 C3H7N2+ 1 71.0604 -0.91
72.0681 C3H8N2+ 1 72.0682 -0.71
84.0557 C3H6N3+ 1 84.0556 0.58
92.0496 C6H6N+ 1 92.0495 1.54
97.0634 C4H7N3+ 2 97.0634 0
98.0713 C4H8N3+ 2 98.0713 0.27
99.0553 C4H7N2O+ 3 99.0553 0.35
126.0106 C6H5ClN+ 2 126.0105 0.56
127.0183 C6H6ClN+ 3 127.0183 0.11
128.0262 C6H7ClN+ 3 128.0262 0.37
133.0636 C7H7N3+ 2 133.0634 1.49
133.0761 C8H9N2+ 1 133.076 0.9
140.0138 C6H5ClN2+ 3 140.0136 1.79
141.0215 C6H6ClN2+ 3 141.0214 1.04
146.0588 C7H6N4+ 3 146.0587 0.88
146.0714 C8H8N3+ 1 146.0713 1.07
147.0665 C7H7N4+ 2 147.0665 -0.46
148.0869 C8H10N3+ 1 148.0869 -0.46
151.0184 C8H6ClN+ 2 151.0183 0.31
152.0137 C7H5ClN2+ 2 152.0136 0.74
158.0716 C9H8N3+ 1 158.0713 1.77
159.0667 C8H7N4+ 1 159.0665 1.12
159.0792 C9H9N3+ 1 159.0791 0.82
167.0246 C7H6ClN3+ 3 167.0245 0.49
167.037 C8H8ClN2+ 2 167.0371 -0.26
168.0324 C7H7ClN3+ 3 168.0323 0.78
173.0824 C9H9N4+ 1 173.0822 1.17
174.0902 C9H10N4+ 1 174.09 0.92
175.0979 C9H11N4+ 1 175.0978 0.67
176.0817 C9H10N3O+ 1 176.0818 -0.93
180.0324 C8H7ClN3+ 2 180.0323 0.75
181.0275 C7H6ClN4+ 2 181.0276 -0.15
181.0403 C8H8ClN3+ 2 181.0401 0.77
192.0323 C9H7ClN3+ 1 192.0323 -0.18
193.0404 C9H8ClN3+ 1 193.0401 1.67
194.0483 C9H9ClN3+ 1 194.048 1.61
195.0326 C9H8ClN2O+ 2 195.032 3.45
195.0433 C8H8ClN4+ 1 195.0432 0.62
209.059 C9H10ClN4+ 1 209.0589 0.7
210.0666 C9H11ClN4+ 1 210.0667 -0.44
212.0587 C9H11ClN3O+ 1 212.0585 0.72
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
56.0495 54729.2 46
71.0603 9777.6 8
72.0681 11304.6 9
84.0557 323232.1 273
92.0496 4033.4 3
97.0634 18533.9 15
98.0713 20479.3 17
99.0553 53651.5 45
126.0106 63824.9 54
127.0183 3513.1 2
128.0262 191050 161
133.0636 2339.2 1
133.0761 7097.1 6
140.0138 3131.2 2
141.0215 8815.9 7
146.0588 9203.2 7
146.0714 21501.4 18
147.0665 13714.5 11
148.0869 7885.4 6
151.0184 22725.2 19
152.0137 2547 2
158.0716 7127.1 6
159.0667 2283 1
159.0792 4255.2 3
167.0246 12737.8 10
167.037 16273.7 13
168.0324 2715.5 2
173.0824 34575.7 29
174.0902 137479.4 116
175.0979 1180374.8 999
176.0817 4622.9 3
180.0324 6972.1 5
181.0275 12201.2 10
181.0403 5337 4
192.0323 3243.3 2
193.0404 9719.2 8
194.0483 10056.9 8
195.0326 3081.7 2
195.0433 5247.7 4
209.059 1057688 895
210.0666 30200.3 25
212.0587 34557.4 29
//
