MassBank Record: MSBNK-HBM4EU-HB002863
ACCESSION: MSBNK-HBM4EU-HB002863
RECORD_TITLE: Imidacloprid-urea (PROBABLE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
DATE: 2021.02.23
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Probable structure confirmed via library spectrum match (Level 2a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Imidacloprid_urea_30eV.txt
CH$NAME: Imidacloprid-urea
CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C9H10ClN3O
CH$EXACT_MASS: 211.0513
CH$SMILES: C1CN(C(=O)N1)CC2=CN=C(C=C2)Cl
CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
CH$LINK: CAS
120868-66-8
CH$LINK: COMPTOX
DTXSID1037563
CH$LINK: INCHIKEY
ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:15390532
AC$INSTRUMENT: Q Exactive Plus 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 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.61 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0591
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR
PK$SPLASH: splash10-004i-3900000000-1b62b73399cfeb4298a2
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
51.0234 4156.9 1
53.0389 3723.7 1
54.0341 3288.4 1
56.0498 136674.2 42
57.0449 9866 3
63.0231 10611.6 3
65.0387 164102.7 51
67.0418 4510.5 1
67.0543 16375 5
68.0495 5092.1 2
69.0448 16288.6 5
70.0288 104561.3 32
70.0525 4122.1 1
71.0604 75250.3 23
72.0443 3409.2 1
72.0681 4925.5 2
72.984 8379.7 3
78.0338 18364.5 6
79.0542 24071.1 7
80.0368 5518.2 2
80.0494 49881.5 15
81.0335 19494.9 6
81.0445 3408.5 1
82.0287 4035.1 1
82.065 13758.1 4
84.0556 223131.9 69
85.0396 44389.8 14
90.0338 145556.9 45
91.0416 27550 9
92.0368 4118.2 1
92.0494 351134.8 108
93.0445 3885.3 1
93.0573 274548.3 85
94.0524 3150 1
94.0651 11619.6 4
95.049 6774.2 2
95.0603 7786.3 2
96.0443 105439.5 33
96.0556 7912.4 2
97.0634 8974.5 3
98.0712 29744.1 9
98.9996 71282.8 22
99.0552 1065021.6 329
101.0152 22762.9 7
104.0495 16766.7 5
105.0447 63170.9 19
106.0525 10393.1 3
106.0651 106042.5 33
107.0603 145608.7 45
108.0443 10338 3
108.0681 14426.4 4
109.0522 9174.8 3
109.0634 5414.4 2
110.0601 116662.1 36
114.0105 364130.9 112
115.0415 3517.9 1
116.0493 7706.9 2
117.0446 8237.3 3
117.0573 5683.2 2
118.0525 29918.4 9
119.0478 25846.9 8
119.0603 88545.8 27
120.0556 47415 15
120.0681 20047.5 6
121.0398 4002.3 1
121.076 18822.3 6
122.0598 3194.5 1
122.0713 12133.5 4
123.0552 51302.1 16
124.039 3944.9 1
125.071 3267.1 1
126.0105 1671498.7 516
127.0183 202543.3 63
128.0261 3236892 999
131.0477 8863.3 3
131.0604 57003.6 18
132.0556 31951.9 10
132.068 25156.5 8
133.0524 6315.8 2
133.0634 96672.4 30
133.076 170562.2 53
134.0477 4724.1 1
134.0599 10845.2 3
134.0712 74199 23
134.0833 7275.4 2
135.0551 15767.6 5
135.0788 22433.3 7
140.026 5173.1 2
141.0212 29319.2 9
142.0054 38233.2 12
142.0293 27325.1 8
144.0212 87336.2 27
145.0509 11740.2 4
146.0589 33075.9 10
146.0712 150496.1 46
146.9895 20470.4 6
147.0665 264951.9 82
147.079 15209.8 5
148.0742 5617.1 2
148.0868 108298.3 33
149.0712 7355.5 2
149.0822 3156.7 1
151.0058 3411.3 1
153.0211 5993.6 2
154.0053 7356.6 2
154.0293 6078.2 2
156.0446 11018.6 3
157.0635 14115.6 4
158.0713 101067.4 31
159.0554 4859 1
159.0791 120462.9 37
167.0371 10759 3
168.0212 9101.5 3
169.0162 40706.2 13
169.0527 27666 9
170.0374 10398.6 3
176.0819 56891.6 18
183.033 4604.9 1
184.0281 8093 2
194.0477 36796 11
195.0313 38219.9 12
196.0283 5594.2 2
212.0595 367264.2 113
//
system version 2.2.6-SNAPSHOT