ACCESSION: MSBNK-UFZ-WANA011725AF82PH
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a6r-1920000000-a60ebb84bee615a8ef01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -2.3
63.0229 C5H3+ 1 63.0229 -0.61
65.0385 C5H5+ 1 65.0386 -0.68
69.0447 C3H5N2+ 1 69.0447 0
71.0604 C3H7N2+ 1 71.0604 -0.01
80.0496 C5H6N+ 1 80.0495 1.42
84.0558 C3H6N3+ 1 84.0556 1.55
90.034 C6H4N+ 1 90.0338 1.67
91.0418 C6H5N+ 1 91.0417 1.39
92.0496 C6H6N+ 1 92.0495 1.53
93.0574 C6H7N+ 1 93.0573 1.51
96.0444 C5H6NO+ 1 96.0444 -0.15
97.0633 C4H7N3+ 1 97.0634 -1.05
98.0715 C4H8N3+ 1 98.0713 2.38
98.9998 C5H4Cl+ 1 98.9996 1.85
99.0555 C4H7N2O+ 2 99.0553 2.17
104.037 C6H4N2+ 1 104.0369 0.56
105.0449 C6H5N2+ 1 105.0447 2.08
106.0653 C7H8N+ 1 106.0651 1.89
107.0606 C6H7N2+ 1 107.0604 2.04
108.0684 C6H8N2+ 1 108.0682 1.59
113.0029 C5H4ClN+ 1 113.0027 1.62
114.0108 C5H5ClN+ 1 114.0105 2.75
118.0528 C7H6N2+ 1 118.0525 2.44
119.0481 C6H5N3+ 1 119.0478 2.31
119.0606 C7H7N2+ 1 119.0604 1.9
120.0558 C6H6N3+ 1 120.0556 1.84
120.0683 C7H8N2+ 1 120.0682 0.99
121.0638 C6H7N3+ 1 121.0634 2.71
122.0715 C6H8N3+ 1 122.0713 2.12
123.0557 C3H10ClN3+ 2 123.0558 -0.76
126.0107 C6H5ClN+ 1 126.0105 1.86
127.0186 C6H6ClN+ 1 127.0183 2.21
128.0264 C6H7ClN+ 1 128.0262 1.66
131.0481 C7H5N3+ 1 131.0478 1.97
131.0607 C8H7N2+ 1 131.0604 2.18
132.0559 C7H6N3+ 1 132.0556 1.72
132.0685 C8H8N2+ 1 132.0682 2.39
133.0637 C7H7N3+ 1 133.0634 1.94
133.0762 C8H9N2+ 1 133.076 1.69
134.0715 C7H8N3+ 1 134.0713 1.59
135.0794 C7H9N3+ 1 135.0791 2.26
138.0109 C7H5ClN+ 1 138.0105 2.64
139.0061 C6H4ClN2+ 1 139.0058 2.86
140.0136 C6H5ClN2+ 2 140.0136 -0.11
140.0265 C7H7ClN+ 1 140.0262 2.15
141.0217 C6H6ClN2+ 1 141.0214 1.94
144.0215 C6H7ClNO+ 1 144.0211 2.77
146.0591 C7H6N4+ 1 146.0587 2.47
146.0716 C8H8N3+ 1 146.0713 1.92
147.0668 C7H7N4+ 1 147.0665 1.83
147.0792 C8H9N3+ 1 147.0791 0.98
148.0745 C7H8N4+ 1 148.0743 1.2
148.0872 C8H10N3+ 1 148.0869 1.69
151.0187 C8H6ClN+ 1 151.0183 2.14
152.0138 C7H5ClN2+ 1 152.0136 1.64
153.0218 C7H6ClN2+ 1 153.0214 2.42
154.0171 C6H5ClN3+ 1 154.0167 2.61
155.0373 C7H8ClN2+ 1 155.0371 1.28
157.0638 C9H7N3+ 1 157.0634 2.49
158.0716 C9H8N3+ 1 158.0713 2.08
159.0668 C8H7N4+ 1 159.0665 1.7
159.0794 C9H9N3+ 1 159.0791 1.87
166.0171 C7H5ClN3+ 1 166.0167 2.49
167.0374 C8H8ClN2+ 1 167.0371 1.92
173.0826 C9H9N4+ 1 173.0822 2.31
174.0904 C9H10N4+ 1 174.09 2.04
175.0982 C9H11N4+ 1 175.0978 2.02
180.033 C8H7ClN3+ 1 180.0323 4.02
181.0278 C7H6ClN4+ 1 181.0276 1.49
191.0931 C9H11N4O+ 1 191.0927 2.03
192.0332 C9H7ClN3+ 1 192.0323 4.45
194.0485 C9H9ClN3+ 1 194.048 2.61
207.0439 C9H8ClN4+ 1 207.0432 3.14
208.0514 C9H9ClN4+ 1 208.051 1.81
209.0592 C9H10ClN4+ 1 209.0589 1.66
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
56.0493 11030 40
63.0229 2376.2 8
65.0385 4554.5 16
69.0447 4943.6 18
71.0604 4238.3 15
80.0496 6204.9 23
84.0558 65868.7 244
90.034 33185.4 123
91.0418 8486.2 31
92.0496 8706.3 32
93.0574 4727 17
96.0444 2524.6 9
97.0633 1195.6 4
98.0715 4029.2 14
98.9998 11865.4 44
99.0555 7285.3 27
104.037 2600.2 9
105.0449 23421.3 87
106.0653 23366.3 86
107.0606 20686.5 76
108.0684 5088.1 18
113.0029 10725.2 39
114.0108 5182.7 19
118.0528 6801.1 25
119.0481 12181.8 45
119.0606 18889.8 70
120.0558 16244.2 60
120.0683 1854.7 6
121.0638 3939.1 14
122.0715 3698.9 13
123.0557 3376.8 12
126.0107 51092.3 189
127.0186 11776.7 43
128.0264 21505.5 79
131.0481 3810 14
131.0607 16105.5 59
132.0559 12618.7 46
132.0685 5175.4 19
133.0637 30834 114
133.0762 26676.7 99
134.0715 18893.6 70
135.0794 7517.2 27
138.0109 1807.6 6
139.0061 5904 21
140.0136 2395.8 8
140.0265 3489.2 12
141.0217 26763.5 99
144.0215 3055.4 11
146.0591 8833.9 32
146.0716 49924 185
147.0668 71160.4 264
147.0792 4358.2 16
148.0745 4057 15
148.0872 31691.5 117
151.0187 1664.9 6
152.0138 3936 14
153.0218 3545.9 13
154.0171 1947.4 7
155.0373 1278.6 4
157.0638 7085.6 26
158.0716 38523.7 143
159.0668 6553.8 24
159.0794 58839.7 218
166.0171 13464.5 50
167.0374 17205.7 63
173.0826 112996.6 419
174.0904 61180.9 227
175.0982 210112.3 780
180.033 5865.4 21
181.0278 22855 84
191.0931 10266.1 38
192.0332 1425.3 5
194.0485 10210.5 37
207.0439 5760.4 21
208.0514 18893 70
209.0592 268892.5 999
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