ACCESSION: MSBNK-LCSB-LU006006
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 90; 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 6445
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6444
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 3595370.25
MS$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$SPLASH: splash10-0ac0-2910000000-33805a747a88c6a579bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.93
56.0495 C3H6N+ 1 56.0495 0.65
57.0448 C2H5N2+ 1 57.0447 0.5
65.0386 C5H5+ 1 65.0386 0.17
69.0447 C3H5N2+ 1 69.0447 0.24
70.0288 C3H4NO+ 2 70.0287 0.38
71.0604 C3H7N2+ 1 71.0604 0.17
78.0337 C5H4N+ 1 78.0338 -1.06
79.0542 C6H7+ 1 79.0542 -0.66
80.0495 C5H6N+ 1 80.0495 0.03
84.0557 C3H6N3+ 1 84.0556 0.67
90.0339 C6H4N+ 1 90.0338 0.85
91.0417 C6H5N+ 1 91.0417 0.45
92.0495 C6H6N+ 1 92.0495 0.54
93.0448 C5H5N2+ 1 93.0447 0.84
93.0574 C6H7N+ 1 93.0573 1.22
95.0604 C5H7N2+ 1 95.0604 -0.01
96.0444 C5H6NO+ 3 96.0444 0.56
96.0556 C4H6N3+ 2 96.0556 -0.11
98.0713 C4H8N3+ 2 98.0713 0.42
98.9996 C5H4Cl+ 1 98.9996 0.33
99.0553 C4H7N2O+ 3 99.0553 -0.11
104.0495 C7H6N+ 1 104.0495 0.61
105.0448 C6H5N2+ 1 105.0447 0.89
106.0526 C6H6N2+ 1 106.0525 0.28
106.0652 C7H8N+ 1 106.0651 0.68
107.0605 C6H7N2+ 1 107.0604 0.81
108.0445 C6H6NO+ 3 108.0444 0.75
108.068 C6H8N2+ 1 108.0682 -2.05
109.0635 C5H7N3+ 2 109.0634 0.9
110.06 C6H8NO+ 3 110.06 -0.02
113.0027 C5H4ClN+ 2 113.0027 0.05
114.0105 C5H5ClN+ 2 114.0105 0.02
117.0447 C7H5N2+ 1 117.0447 -0.04
118.0526 C7H6N2+ 2 118.0525 0.77
119.048 C6H5N3+ 3 119.0478 1.34
119.0605 C7H7N2+ 1 119.0604 0.67
120.0557 C6H6N3+ 3 120.0556 0.53
120.0683 C7H8N2+ 1 120.0682 0.64
121.0762 C7H9N2+ 1 121.076 1.36
122.0712 C6H8N3+ 2 122.0713 -0.78
123.0554 C6H7N2O+ 3 123.0553 1.16
126.0106 C6H5ClN+ 2 126.0105 0.63
127.0184 C6H6ClN+ 3 127.0183 0.47
128.0263 C6H7ClN+ 2 128.0262 0.96
130.0056 C5H5ClNO+ 3 130.0054 1.06
131.048 C7H5N3+ 3 131.0478 1.7
131.0604 C8H7N2+ 1 131.0604 0.51
132.0557 C7H6N3+ 3 132.0556 0.67
132.0682 C8H8N2+ 1 132.0682 0.19
133.0636 C7H7N3+ 2 133.0634 0.92
133.076 C8H9N2+ 1 133.076 -0.37
134.06 C8H8NO+ 3 134.06 -0.41
134.0714 C7H8N3+ 2 134.0713 0.59
134.0838 C8H10N2+ 1 134.0838 -0.11
135.0554 C7H7N2O+ 3 135.0553 0.54
135.0792 C7H9N3+ 2 135.0791 0.84
138.0106 C7H5ClN+ 2 138.0105 0.77
139.0057 C6H4ClN2+ 2 139.0058 -0.3
140.0262 C7H7ClN+ 2 140.0262 0.14
141.0215 C6H6ClN2+ 3 141.0214 0.5
144.0214 C6H7ClNO+ 4 144.0211 1.96
144.9924 C5H4ClNO2+ 2 144.9925 -1.03
145.0508 C7H5N4+ 4 145.0509 -0.4
146.0591 C7H6N4+ 3 146.0587 2.55
146.0714 C8H8N3+ 1 146.0713 0.54
147.0666 C7H7N4+ 2 147.0665 0.58
147.0791 C8H9N3+ 1 147.0791 -0.06
148.0744 C7H8N4+ 2 148.0743 0.08
148.0869 C8H10N3+ 1 148.0869 0.16
149.0711 C8H9N2O+ 2 149.0709 1.04
150.0663 C7H8N3O+ 3 150.0662 0.76
151.0185 C8H6ClN+ 2 151.0183 1.12
152.0133 C7H5ClN2+ 2 152.0136 -1.56
153.0215 C7H6ClN2+ 2 153.0214 0.86
154.0168 C6H5ClN3+ 4 154.0167 1.09
157.0637 C9H7N3+ 1 157.0634 1.37
158.0714 C9H8N3+ 1 158.0713 1.09
159.0666 C8H7N4+ 1 159.0665 0.26
159.0792 C9H9N3+ 1 159.0791 0.43
160.0745 C8H8N4+ 1 160.0743 0.85
166.0168 C7H5ClN3+ 3 166.0167 1.03
167.0372 C8H8ClN2+ 2 167.0371 1.02
173.0823 C9H9N4+ 1 173.0822 0.91
174.0901 C9H10N4+ 1 174.09 0.57
175.0979 C9H11N4+ 1 175.0978 0.58
180.0197 C7H5ClN4+ 2 180.0197 0
180.0323 C8H7ClN3+ 2 180.0323 0.07
181.0276 C7H6ClN4+ 2 181.0276 0.44
191.093 C9H11N4O+ 1 191.0927 1.35
193.0278 C8H6ClN4+ 1 193.0276 1.21
194.048 C9H9ClN3+ 1 194.048 0.43
207.0436 C9H8ClN4+ 1 207.0432 2.13
208.0512 C9H9ClN4+ 1 208.051 0.97
209.059 C9H10ClN4+ 1 209.0589 0.84
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
54.0339 8588.8 29
56.0495 39579 137
57.0448 12138.5 42
65.0386 31073.5 107
69.0447 22163.5 76
70.0288 5818.7 20
71.0604 13953.1 48
78.0337 13070.8 45
79.0542 9611 33
80.0495 38526.1 133
84.0557 152371.7 528
90.0339 32299.4 112
91.0417 7406.2 25
92.0495 26905.8 93
93.0448 9784.5 33
93.0574 18443.2 63
95.0604 6841.3 23
96.0444 29666.7 102
96.0556 3750.8 13
98.0713 6246.7 21
98.9996 25999 90
99.0553 12063.1 41
104.0495 18999.5 65
105.0448 80080.9 277
106.0526 12484.4 43
106.0652 47629.8 165
107.0605 47965 166
108.0445 5050.4 17
108.068 12025 41
109.0635 12398.3 42
110.06 8858.5 30
113.0027 3904.9 13
114.0105 15188.6 52
117.0447 8223.1 28
118.0526 24157.8 83
119.048 16243.7 56
119.0605 56605.9 196
120.0557 56794.9 196
120.0683 4921.9 17
121.0762 4999.6 17
122.0712 7861.3 27
123.0554 17045.5 59
126.0106 51986.5 180
127.0184 26835.8 93
128.0263 31707 109
130.0056 4142.2 14
131.048 7028.3 24
131.0604 48564.3 168
132.0557 28895.8 100
132.0682 18752.6 65
133.0636 91909.4 318
133.076 39525.4 137
134.06 6273.1 21
134.0714 42839.2 148
134.0838 2472 8
135.0554 12686.5 43
135.0792 12369.8 42
138.0106 6708.4 23
139.0057 16454 57
140.0262 8848.1 30
141.0215 44723.9 155
144.0214 10502 36
144.9924 14055 48
145.0508 13250.9 45
146.0591 11183.3 38
146.0714 85243.9 295
147.0666 132403.4 459
147.0791 7809.6 27
148.0744 8850.9 30
148.0869 51333.3 178
149.0711 2655.8 9
150.0663 4655.9 16
151.0185 5198.9 18
152.0133 3276.3 11
153.0215 4315.4 14
154.0168 6552.1 22
157.0637 27592.1 95
158.0714 60394 209
159.0666 12071.3 41
159.0792 106057.8 367
160.0745 2719.7 9
166.0168 37824.2 131
167.0372 22791.4 79
173.0823 179542 622
174.0901 84353.1 292
175.0979 150227.1 521
180.0197 30567.5 106
180.0323 7865.1 27
181.0276 36246.6 125
191.093 30780.2 106
193.0278 6173.6 21
194.048 9862 34
207.0436 9139.8 31
208.0512 38522.6 133
209.059 288046.8 999
//
