ACCESSION: MSBNK-LCSB-LU006005
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 75; 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 6460
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6459
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 3801165.75
MS$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$SPLASH: splash10-0a6r-1920000000-f819d18e6b342b9d9050
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.21
56.0495 C3H6N+ 1 56.0495 -0.1
57.0447 C2H5N2+ 1 57.0447 0.37
65.0386 C5H5+ 1 65.0386 -0.19
69.0446 C3H5N2+ 1 69.0447 -1.31
70.0287 C3H4NO+ 2 70.0287 -0.27
71.0603 C3H7N2+ 1 71.0604 -0.69
78.0338 C5H4N+ 1 78.0338 -0.58
79.0542 C6H7+ 1 79.0542 -0.57
80.0494 C5H6N+ 1 80.0495 -0.45
84.0556 C3H6N3+ 1 84.0556 -0.33
90.0337 C6H4N+ 1 90.0338 -1.1
91.0415 C6H5N+ 1 91.0417 -1.4
92.0494 C6H6N+ 1 92.0495 -0.78
93.0448 C5H5N2+ 1 93.0447 0.68
93.0573 C6H7N+ 1 93.0573 -0.18
95.0603 C5H7N2+ 1 95.0604 -0.57
96.0444 C5H6NO+ 3 96.0444 0.24
96.0558 C4H6N3+ 2 96.0556 1.8
97.0634 C4H7N3+ 2 97.0634 -0.24
98.0713 C4H8N3+ 2 98.0713 0.27
98.9996 C5H4Cl+ 1 98.9996 -0.28
99.0553 C4H7N2O+ 3 99.0553 0.05
104.0495 C7H6N+ 1 104.0495 0.54
105.0448 C6H5N2+ 1 105.0447 0.75
106.0525 C6H6N2+ 1 106.0525 -0.44
106.0651 C7H8N+ 1 106.0651 0.03
107.0604 C6H7N2+ 1 107.0604 -0.12
108.0445 C6H6NO+ 3 108.0444 1.18
108.0682 C6H8N2+ 1 108.0682 -0.08
109.0634 C5H7N3+ 2 109.0634 -0.78
110.0601 C6H8NO+ 3 110.06 0.4
113.0026 C5H4ClN+ 2 113.0027 -0.28
114.0106 C5H5ClN+ 2 114.0105 0.42
117.045 C7H5N2+ 2 117.0447 2.76
118.0525 C7H6N2+ 1 118.0525 0
119.0479 C6H5N3+ 3 119.0478 0.63
119.0604 C7H7N2+ 1 119.0604 0.48
120.0556 C6H6N3+ 2 120.0556 0.15
120.0682 C7H8N2+ 1 120.0682 0.19
121.0761 C7H9N2+ 1 121.076 0.92
122.0712 C6H8N3+ 2 122.0713 -0.78
123.0553 C6H7N2O+ 3 123.0553 0.17
126.0105 C6H5ClN+ 3 126.0105 0.32
127.0184 C6H6ClN+ 3 127.0183 0.23
128.0261 C6H7ClN+ 3 128.0262 -0.11
130.0053 C5H5ClNO+ 4 130.0054 -1.17
131.048 C7H5N3+ 3 131.0478 1.82
131.0604 C8H7N2+ 1 131.0604 -0.18
132.0557 C7H6N3+ 3 132.0556 0.32
132.0683 C8H8N2+ 1 132.0682 0.77
133.0635 C7H7N3+ 2 133.0634 0.11
133.076 C8H9N2+ 1 133.076 -0.02
134.06 C8H8NO+ 3 134.06 -0.64
134.0713 C7H8N3+ 2 134.0713 -0.09
134.0839 C8H10N2+ 1 134.0838 0.57
135.0555 C7H7N2O+ 3 135.0553 1.33
135.079 C7H9N3+ 2 135.0791 -0.86
138.0105 C7H5ClN+ 2 138.0105 0.21
139.0058 C6H4ClN2+ 2 139.0058 0.69
140.0136 C6H5ClN2+ 3 140.0136 0.05
140.0262 C7H7ClN+ 2 140.0262 0.47
141.0215 C6H6ClN2+ 3 141.0214 0.39
144.021 C6H7ClNO+ 4 144.0211 -0.16
144.9925 C5H4ClNO2+ 2 144.9925 0.24
145.0511 C7H5N4+ 3 145.0509 1.39
146.0592 C7H6N4+ 3 146.0587 3.59
146.0713 C8H8N3+ 1 146.0713 0.23
147.0665 C7H7N4+ 2 147.0665 0.06
147.0792 C8H9N3+ 1 147.0791 0.77
148.0741 C7H8N4+ 2 148.0743 -1.36
148.087 C8H10N3+ 1 148.0869 0.27
149.0714 C8H9N2O+ 2 149.0709 3.08
150.0662 C7H8N3O+ 3 150.0662 0.36
151.0184 C8H6ClN+ 2 151.0183 0.51
152.0134 C7H5ClN2+ 2 152.0136 -1.36
153.0213 C7H6ClN2+ 2 153.0214 -0.54
154.0169 C6H5ClN3+ 4 154.0167 1.58
157.0635 C9H7N3+ 1 157.0634 0.4
158.0713 C9H8N3+ 1 158.0713 0.32
159.068 C8H7N4+ 1 159.0665 8.99
159.0792 C9H9N3+ 1 159.0791 0.53
160.0747 C8H8N4+ 1 160.0743 2.28
166.0166 C7H5ClN3+ 3 166.0167 -0.44
167.0248 C7H6ClN3+ 3 167.0245 2.05
167.0371 C8H8ClN2+ 2 167.0371 0.29
168.0323 C7H7ClN3+ 3 168.0323 -0.04
173.0822 C9H9N4+ 1 173.0822 0.29
174.09 C9H10N4+ 1 174.09 0.13
175.0979 C9H11N4+ 1 175.0978 0.32
180.0199 C7H5ClN4+ 2 180.0197 0.85
180.0322 C8H7ClN3+ 2 180.0323 -0.44
181.0276 C7H6ClN4+ 2 181.0276 0.11
191.0929 C9H11N4O+ 1 191.0927 0.63
192.0319 C9H7ClN3+ 1 192.0323 -1.92
193.0277 C8H6ClN4+ 1 193.0276 0.58
194.0484 C9H9ClN3+ 1 194.048 2.55
207.0434 C9H8ClN4+ 1 207.0432 0.95
208.051 C9H9ClN4+ 1 208.051 -0.2
209.0589 C9H10ClN4+ 1 209.0589 0.19
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
54.0339 2616.3 5
56.0495 37618.7 72
57.0447 7388.5 14
65.0386 12413.2 23
69.0446 9104.1 17
70.0287 4332.1 8
71.0603 14636.1 28
78.0338 2867.4 5
79.0542 2643.3 5
80.0494 12921.3 24
84.0556 166073.5 319
90.0337 17023.9 32
91.0415 5478.1 10
92.0494 16060.1 30
93.0448 2328.7 4
93.0573 14560.3 28
95.0603 2781.9 5
96.0444 12170.4 23
96.0558 2508.3 4
97.0634 3441 6
98.0713 8639.8 16
98.9996 10672.6 20
99.0553 16932.3 32
104.0495 4688.3 9
105.0448 25211.7 48
106.0525 4092.9 7
106.0651 28886.5 55
107.0604 26263.5 50
108.0445 2481.2 4
108.0682 8248.2 15
109.0634 3921.3 7
110.0601 6251.7 12
113.0026 3142.9 6
114.0106 10111.1 19
117.045 2637.7 5
118.0525 7892.7 15
119.0479 9891.6 19
119.0604 32504.3 62
120.0556 23973.2 46
120.0682 3790.5 7
121.0761 3898.4 7
122.0712 5534.2 10
123.0553 6690.4 12
126.0105 67051.5 129
127.0184 17573.4 33
128.0261 59217.5 114
130.0053 2220.2 4
131.048 3268.8 6
131.0604 26480.1 50
132.0557 14069.4 27
132.0683 7606.9 14
133.0635 64113.1 123
133.076 41815.1 80
134.06 3386.4 6
134.0713 39092.5 75
134.0839 3305.4 6
135.0555 5322.2 10
135.079 7431.2 14
138.0105 3203.5 6
139.0058 9124.9 17
140.0136 2998.2 5
140.0262 7768.7 14
141.0215 43814 84
144.021 9342.1 17
144.9925 8015 15
145.0511 5072.8 9
146.0592 12521.7 24
146.0713 91283.1 175
147.0665 123389.9 237
147.0792 7502.8 14
148.0741 5770 11
148.087 49314.6 94
149.0714 2149.3 4
150.0662 4490 8
151.0184 7325.3 14
152.0134 3148.1 6
153.0213 5885.6 11
154.0169 2010 3
157.0635 10124.8 19
158.0713 51287.3 98
159.068 10855 20
159.0792 78878.2 151
160.0747 4370.9 8
166.0166 16949.2 32
167.0248 4034.8 7
167.0371 29181.1 56
168.0323 2820.1 5
173.0822 137951 265
174.09 97539.4 187
175.0979 431254.4 830
180.0199 7420.9 14
180.0322 8250 15
181.0276 32442.9 62
191.0929 23451.4 45
192.0319 2341.9 4
193.0277 1952.3 3
194.0484 11910.2 22
207.0434 7749.2 14
208.051 29850.2 57
209.0589 518711.3 999
//