ACCESSION: MSBNK-UFZ-WANA0117237762PH
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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: 255.05230224
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$LINK: CAS
937701-26-3
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.012 min
MS$FOCUSED_ION: BASE_PEAK 239.1511
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5876656
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-056r-1920000000-ae0272be88a4dbb4e80a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.59
63.0226 C5H3+ 1 63.0229 -4.48
65.0385 C5H5+ 1 65.0386 -1.5
69.0447 C3H5N2+ 1 69.0447 -0.55
71.0603 C3H7N2+ 1 71.0604 -1.41
72.0683 C3H8N2+ 1 72.0682 1.83
80.0496 C5H6N+ 1 80.0495 0.94
84.0556 C3H6N3+ 1 84.0556 0.19
90.0339 C6H4N+ 1 90.0338 0.65
91.0417 C6H5N+ 1 91.0417 0.3
92.0496 C6H6N+ 1 92.0495 0.95
93.0573 C6H7N+ 1 93.0573 0.36
96.0444 C5H6NO+ 2 96.0444 0.49
97.0634 C4H7N3+ 1 97.0634 -0.5
98.0713 C4H8N3+ 1 98.0713 0.43
98.9996 C5H4Cl+ 1 98.9996 0.23
99.0553 C4H7N2O+ 2 99.0553 0.48
104.037 C6H4N2+ 1 104.0369 1
105.0448 C6H5N2+ 1 105.0447 0.92
106.0652 C7H8N+ 1 106.0651 0.59
107.0604 C6H7N2+ 1 107.0604 0.25
108.0683 C6H8N2+ 1 108.0682 0.67
113.0027 C5H4ClN+ 2 113.0027 0.61
114.0105 C5H5ClN+ 2 114.0105 0.34
118.0525 C7H6N2+ 1 118.0525 -0.47
119.0478 C6H5N3+ 1 119.0478 -0.13
119.0604 C7H7N2+ 1 119.0604 0.55
120.0556 C6H6N3+ 1 120.0556 0.19
120.0679 C7H8N2+ 1 120.0682 -2.25
121.0636 C6H7N3+ 1 121.0634 1.2
122.0714 C6H8N3+ 1 122.0713 0.75
123.0558 C3H10ClN3+ 2 123.0558 -0.2
126.0106 C6H5ClN+ 2 126.0105 0.59
127.0184 C6H6ClN+ 2 127.0183 0.47
128.0262 C6H7ClN+ 2 128.0262 0.23
131.0478 C7H5N3+ 1 131.0478 0.1
131.0604 C8H7N2+ 1 131.0604 0.31
132.0556 C7H6N3+ 1 132.0556 -0.13
132.0683 C8H8N2+ 1 132.0682 0.55
133.0636 C7H7N3+ 1 133.0634 1.14
133.0761 C8H9N2+ 1 133.076 0.2
134.0713 C7H8N3+ 1 134.0713 0
135.0793 C7H9N3+ 1 135.0791 1.58
138.0103 C7H5ClN+ 1 138.0105 -1.23
139.0057 C6H4ClN2+ 2 139.0058 -0.22
140.0135 C6H5ClN2+ 2 140.0136 -0.44
140.0263 C7H7ClN+ 1 140.0262 0.74
141.0215 C6H6ClN2+ 2 141.0214 0.53
144.0213 C6H7ClNO+ 2 144.0211 1.49
146.0589 C7H6N4+ 1 146.0587 1.11
146.0714 C8H8N3+ 1 146.0713 0.78
147.0666 C7H7N4+ 1 147.0665 0.58
147.0792 C8H9N3+ 1 147.0791 0.56
148.0743 C7H8N4+ 1 148.0743 -0.04
148.087 C8H10N3+ 1 148.0869 0.45
151.0183 C8H6ClN+ 1 151.0183 0.02
152.0137 C7H5ClN2+ 1 152.0136 1.04
153.0212 C7H6ClN2+ 1 153.0214 -1.37
154.0174 C6H5ClN3+ 2 154.0167 4.59
155.037 C7H8ClN2+ 1 155.0371 -0.39
157.0638 C9H7N3+ 1 157.0634 2.39
158.0714 C9H8N3+ 1 158.0713 0.92
159.0665 C8H7N4+ 1 159.0665 0.16
159.0792 C9H9N3+ 1 159.0791 0.72
160.0869 C9H10N3+ 1 160.0869 0.05
166.0168 C7H5ClN3+ 1 166.0167 0.75
167.0372 C8H8ClN2+ 1 167.0371 0.73
173.0824 C9H9N4+ 1 173.0822 1.43
174.0902 C9H10N4+ 1 174.09 1.25
175.098 C9H11N4+ 1 175.0978 0.8
180.0325 C8H7ClN3+ 1 180.0323 1.14
181.0277 C7H6ClN4+ 1 181.0276 0.56
191.0929 C9H11N4O+ 1 191.0927 0.59
193.0398 C9H8ClN3+ 1 193.0401 -1.49
194.0482 C9H9ClN3+ 1 194.048 1.2
207.0431 C9H8ClN4+ 1 207.0432 -0.25
208.0511 C9H9ClN4+ 1 208.051 0.42
209.059 C9H10ClN4+ 1 209.0589 0.57
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
56.0493 17085.5 39
63.0226 2711.6 6
65.0385 2895.9 6
69.0447 3317.7 7
71.0603 6361.5 14
72.0683 1710.8 3
80.0496 3826.6 8
84.0556 85807.6 196
90.0339 36475.7 83
91.0417 4586.4 10
92.0496 8458 19
93.0573 3897 8
96.0444 1679.3 3
97.0634 2449.3 5
98.0713 7245.2 16
98.9996 8205.2 18
99.0553 13020.6 29
104.037 2614.6 5
105.0448 12102.1 27
106.0652 16470.8 37
107.0604 15687.4 35
108.0683 3784.5 8
113.0027 11631.9 26
114.0105 7637.6 17
118.0525 3632.3 8
119.0478 8711.6 19
119.0604 13948.4 31
120.0556 9491.8 21
120.0679 1483 3
121.0636 3665 8
122.0714 3734.2 8
123.0558 1596.4 3
126.0106 76092.4 174
127.0184 8873 20
128.0262 44928.2 103
131.0478 2082.8 4
131.0604 9627.8 22
132.0556 10604 24
132.0683 4130.7 9
133.0636 26239.2 60
133.0761 29810.1 68
134.0713 17193.5 39
135.0793 5005.6 11
138.0103 2108.2 4
139.0057 4825.3 11
140.0135 2782 6
140.0263 1924.9 4
141.0215 26150.7 59
144.0213 3722.4 8
146.0589 13876.8 31
146.0714 58413.2 133
147.0666 77418.4 177
147.0792 6250.2 14
148.0743 1555.1 3
148.087 30332.9 69
151.0183 3851.4 8
152.0137 3453.8 7
153.0212 3935.1 9
154.0174 1751.1 4
155.037 2749.9 6
157.0638 4007.5 9
158.0714 38021 87
159.0665 6407.4 14
159.0792 48158 110
160.0869 2999.1 6
166.0168 7148.5 16
167.0372 20141.4 46
173.0824 102796.9 235
174.0902 70189.2 161
175.098 435493.9 999
180.0325 5794.4 13
181.0277 28148.7 64
191.0929 9019.4 20
193.0398 2119.8 4
194.0482 12464.4 28
207.0431 2867.2 6
208.0511 12404.4 28
209.059 429718.6 985
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