ACCESSION: MSBNK-LCSB-LU020605
RECORD_TITLE: Norflurazon; 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 206
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8625
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8623
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Norflurazon
CH$NAME: 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9ClF3N3O
CH$EXACT_MASS: 303.0386
CH$SMILES: CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
CH$LINK: CAS
27314-13-2
CH$LINK: CHEBI
50842
CH$LINK: KEGG
C18874
CH$LINK: PUBCHEM
CID:33775
CH$LINK: INCHIKEY
NVGOPFQZYCNLDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31131
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.641 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 304.0459
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14784611.75
MS$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$SPLASH: splash10-0gvx-3910000000-29137bab58420314b9e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 -0.25
53.0022 C3HO+ 2 53.0022 1.03
53.0385 C4H5+ 1 53.0386 -1.43
54.0338 C3H4N+ 1 54.0338 0.22
55.0179 C3H3O+ 2 55.0178 0.89
55.0292 C2H3N2+ 1 55.0291 2.09
55.0417 C3H5N+ 1 55.0417 0.24
56.0131 C2H2NO+ 1 56.0131 0.54
58.0287 C2H4NO+ 1 58.0287 -0.19
60.0244 C2H3FN+ 1 60.0244 0.55
60.9839 C2H2Cl+ 1 60.984 -0.18
61.9792 CHClN+ 1 61.9792 -0.57
62.9632 CClO+ 1 62.9632 -0.6
62.9996 C2H4Cl+ 2 62.9996 -0.49
63.0228 C5H3+ 2 63.0229 -1.32
63.9948 CH3ClN+ 2 63.9949 -0.44
64.0307 C5H4+ 2 64.0308 -0.35
66.0211 C3H2N2+ 1 66.0212 -1.64
66.0338 C4H4N+ 1 66.0338 -0.75
67.0291 C3H3N2+ 1 67.0291 -0.18
67.0415 C4H5N+ 1 67.0417 -2.04
68.0131 C3H2NO+ 2 68.0131 -0.13
68.0494 C4H6N+ 1 68.0495 -0.59
69.0447 C3H5N2+ 1 69.0447 -0.46
70.0287 C3H4NO+ 2 70.0287 -0.83
70.0524 C3H6N2+ 1 70.0525 -1.46
71.029 C4H4F+ 1 71.0292 -2.2
72.9839 C3H2Cl+ 1 72.984 -0.82
73.9791 C2HClN+ 1 73.9792 -1.58
74.9869 C2H2ClN+ 1 74.987 -1.25
74.9998 C3H4Cl+ 3 74.9996 2.68
75.004 C3HF2+ 1 75.0041 -0.98
75.0229 C6H3+ 2 75.0229 -0.56
75.9948 C2H3ClN+ 2 75.9949 -0.54
76.0179 C5H2N+ 1 76.0182 -3.04
78.0106 C2H5ClN+ 3 78.0105 0.85
78.0338 C5H4N+ 2 78.0338 -0.22
79.0179 C5H3O+ 3 79.0178 0.4
79.0291 C4H3N2+ 2 79.0291 0.27
80.0369 C4H4N2+ 2 80.0369 0.45
80.0494 C5H6N+ 2 80.0495 -0.54
81.0447 C4H5N2+ 2 81.0447 0.21
82.0287 C4H4NO+ 2 82.0287 -0.72
83.0291 C5H4F+ 3 83.0292 -1.19
85.9791 C3HClN+ 2 85.9792 -1.14
86.9872 C3H2ClN+ 2 86.987 2.22
87.9948 C3H3ClN+ 3 87.9949 -0.21
89.0026 C3H4ClN+ 4 89.0027 -0.36
90.0105 C3H5ClN+ 4 90.0105 0
90.9944 C3H4ClO+ 2 90.9945 -1.27
90.9991 C3HF2O+ 3 90.999 0.66
91.0416 C6H5N+ 2 91.0417 -0.31
92.0256 C6H4O+ 4 92.0257 -0.81
92.0369 C5H4N2+ 2 92.0369 -0.01
93.0135 C6H2F+ 3 93.0135 0.34
93.0574 C6H7N+ 2 93.0573 0.55
95.0492 C6H7O+ 4 95.0491 0.24
96.0244 C5H3FN+ 2 96.0244 0.13
96.0367 CH4F2N3+ 3 96.0368 -0.44
96.0444 C5H6NO+ 2 96.0444 -0.25
97.0085 C5H2FO+ 4 97.0084 1.32
97.0396 C4H5N2O+ 2 97.0396 -0.1
98.0361 C2H9ClNO+ 2 98.0367 -6.32
98.9747 C3ClN2+ 2 98.9745 2.79
99.0232 C8H3+ 5 99.0229 2.82
99.9822 C3HClN2+ 2 99.9823 -0.48
99.9948 C4H3ClN+ 3 99.9949 -0.58
100.0181 C7H2N+ 2 100.0182 -1.18
101.0028 C4H4ClN+ 4 101.0027 0.9
101.0198 C5H3F2+ 3 101.0197 0.26
102.0105 C4H5ClN+ 4 102.0105 -0.04
102.0275 C5H4F2+ 3 102.0276 -0.37
103.0057 C3H4ClN2+ 3 103.0058 -0.42
103.9898 C3H3ClNO+ 1 103.9898 -0.02
105.0451 C6H5N2+ 4 105.0447 3.53
105.0573 C7H7N+ 2 105.0573 0.24
107.0127 C3H6ClNO+ 2 107.0132 -4.81
107.0291 C7H4F+ 3 107.0292 -0.08
108.0319 C5H4N2O+ 2 108.0318 0.96
108.0445 C6H6NO+ 3 108.0444 1.28
109.0284 C3H8ClNO+ 2 109.0289 -4.78
109.0397 C5H5N2O+ 2 109.0396 0.43
109.0448 C7H6F+ 4 109.0448 0.29
110.0161 CH2F2N3O+ 5 110.016 0.62
110.0399 C6H5FN+ 2 110.0401 -1.11
111.0241 C6H4FO+ 6 111.0241 0.37
111.0479 C6H6FN+ 3 111.0479 0.52
113.0197 C6H3F2+ 3 113.0197 -0.59
113.0398 C6H6FO+ 6 113.0397 0.51
114.0106 C5H5ClN+ 4 114.0105 0.82
114.0276 C6H4F2+ 4 114.0276 0.32
114.0344 C5H5FNO+ 3 114.035 -4.71
115.0057 C4H4ClN2+ 3 115.0058 -0.18
115.0354 C6H5F2+ 4 115.0354 -0.23
115.0542 C9H7+ 4 115.0542 -0.23
115.9897 C4H3ClNO+ 1 115.9898 -0.22
116.0136 C4H5ClN2+ 3 116.0136 0.52
116.9738 C2ClN3O+ 1 116.9724 11.41
117.0572 C8H7N+ 2 117.0573 -0.96
118.0053 C4H5ClNO+ 2 118.0054 -0.85
118.0288 C7H4NO+ 3 118.0287 0.13
119.0296 C8H4F+ 5 119.0292 3.4
120.0244 C7H3FN+ 3 120.0244 0.19
122.04 C7H5FN+ 3 122.0401 -0.41
123.0239 C2H3F2N3O+ 6 123.0239 0.55
123.0353 C6H4FN2+ 3 123.0353 -0.29
124.0506 C5H6N3O+ 2 124.0505 0.59
125.0197 C7H3F2+ 4 125.0197 -0.28
126.0275 C7H4F2+ 4 126.0276 -0.3
127.0353 C7H5F2+ 4 127.0354 -0.27
128.0495 C9H6N+ 3 128.0495 0.15
129.0146 C6H3F2O+ 6 129.0146 -0.14
129.0341 C6H8ClN+ 4 129.034 1.18
129.0447 C8H5N2+ 4 129.0447 0.08
130.0054 C5H5ClNO+ 2 130.0054 0.21
130.0225 C6H4F2O+ 6 130.0225 0.01
131.0132 C5H6ClNO+ 2 131.0132 0
132.0247 C8H3FN+ 3 132.0244 2.61
133.0259 C6H4F3+ 2 133.026 -0.28
134.0401 C8H5FN+ 3 134.0401 0.57
135.0479 C8H6FN+ 3 135.0479 0.37
139.0354 C8H5F2+ 4 139.0354 0.04
140.0306 C7H4F2N+ 3 140.0306 -0.14
141.0258 C6H3F2N2+ 4 141.0259 -0.42
141.0386 C7H5F2N+ 3 141.0385 1.07
142.0169 C5H5ClN3+ 4 142.0167 1.61
142.0463 C7H6F2N+ 3 142.0463 -0.2
142.0651 C10H8N+ 2 142.0651 -0.09
143.0006 C5H4ClN2O+ 1 143.0007 -0.26
143.0604 C9H7N2+ 2 143.0604 0.17
143.0729 C10H9N+ 2 143.073 -0.07
144.0084 C5H5ClN2O+ 1 144.0085 -0.98
144.037 C10H5F+ 5 144.037 0.08
145.0259 C7H4F3+ 2 145.026 -0.22
146.0401 C9H5FN+ 3 146.0401 0.14
146.0526 C10H7F+ 4 146.0526 0.02
146.0591 C9H8NO+ 1 146.06 -6.73
147.0352 C8H4FN2+ 4 147.0353 -0.44
148.0305 C7H3FN3+ 5 148.0306 -0.4
149.0511 C8H6FN2+ 3 149.051 1.14
150.035 C8H5FNO+ 4 150.035 0.07
151.0354 C9H5F2+ 4 151.0354 -0.14
152.0307 C8H4F2N+ 3 152.0306 0.3
152.043 C4H5F3N3+ 4 152.043 0.19
152.0501 C8H7FNO+ 3 152.0506 -3.1
153.0385 C8H5F2N+ 3 153.0385 0.02
153.0449 C10H5N2+ 4 153.0447 0.84
153.0573 C11H7N+ 2 153.0573 -0.28
154.0399 C9H4N3+ 4 154.04 -0.42
154.0462 C8H6F2N+ 3 154.0463 -0.36
154.0526 C10H6N2+ 3 154.0525 0.16
154.0651 C11H8N+ 2 154.0651 -0.35
155.0604 C10H7N2+ 2 155.0604 -0.12
156.0555 C9H6N3+ 3 156.0556 -0.57
156.0618 C8H8F2N+ 2 156.0619 -0.61
156.0683 C10H8N2+ 2 156.0682 0.39
157.0262 C8H4F3+ 2 157.026 1.48
157.0397 C9H5N2O+ 4 157.0396 0.08
157.046 C8H7F2O+ 5 157.0459 0.33
158.0174 C4H7ClF2NO+ 4 158.0179 -3.07
158.0407 C7H6F2NO+ 4 158.0412 -2.92
159.0195 C5H6ClN3O+ 2 159.0194 0.46
159.0354 C9H4FN2+ 4 159.0353 0.77
159.0418 C8H6F3+ 2 159.0416 1.21
160.0276 C5H7ClN3O+ 2 160.0272 2.48
160.0368 C7H5F3N+ 1 160.0369 -0.1
161.0447 C7H6F3N+ 1 161.0447 -0.17
162.0277 C10H4F2+ 4 162.0276 1.1
162.0527 C7H7F3N+ 1 162.0525 1.17
163.0361 C7H6F3O+ 4 163.0365 -2.81
164.0432 C10H6F2+ 4 164.0432 -0.27
165.0386 C9H5F2N+ 3 165.0385 1.07
165.0512 C10H7F2+ 3 165.051 1.05
166.0463 C9H6F2N+ 3 166.0463 0.16
167.0058 C9H5ClF+ 6 167.0058 -0.03
167.0303 C9H5F2O+ 6 167.0303 0.31
167.0416 C8H5F2N2+ 4 167.0415 0.2
168.0011 C8H4ClFN+ 4 168.0011 0.37
168.0255 C8H4F2NO+ 4 168.0255 -0.11
170.0336 C9H5F3+ 2 170.0338 -1.36
170.0601 C11H8NO+ 1 170.06 0.38
171.0287 C8H4F3N+ 1 171.029 -2.21
171.0363 C7H5F2N2O+ 6 171.0364 -0.93
171.0554 C10H7N2O+ 2 171.0553 0.42
172.0368 C8H5F3N+ 1 172.0369 -0.22
172.0556 C11H7FN+ 2 172.0557 -0.4
173.0322 C7H4F3N2+ 2 173.0321 0.78
173.0509 C10H6FN2+ 3 173.051 -0.36
173.0637 C11H8FN+ 2 173.0635 0.95
173.071 C10H9N2O+ 1 173.0709 0.19
174.052 C8H7F3N+ 1 174.0525 -2.72
174.0593 C10H7FN2+ 2 174.0588 2.91
174.0714 C11H9FN+ 2 174.0714 0.44
176.0307 C10H4F2N+ 3 176.0306 0.51
177.0382 C10H5F2N+ 3 177.0385 -1.62
177.0457 C9H6FN2O+ 5 177.0459 -0.73
178.0467 C10H6F2N+ 3 178.0463 2.44
179.03 C5H4F3N3O+ 5 179.0301 -0.41
179.0411 C9H5F2N2+ 4 179.0415 -2.14
179.0541 C10H7F2N+ 2 179.0541 0.06
180.0254 C9H4F2NO+ 4 180.0255 -1.05
180.0379 C5H5F3N3O+ 5 180.0379 -0.13
180.0551 C11H6N3+ 2 180.0556 -3.18
180.0633 C7H9F3NO+ 2 180.0631 1.11
181.033 C9H5F2NO+ 4 181.0334 -2.2
181.0634 C11H7N3+ 2 181.0634 -0.36
182.0214 C9H3F3N+ 2 182.0212 1.17
182.041 C9H6F2NO+ 4 182.0412 -1.08
183.0292 C9H4F3N+ 1 183.029 0.86
183.0416 C10H6F3+ 2 183.0416 0.18
184.0367 C9H5F3N+ 1 184.0369 -0.7
185.0448 C9H6F3N+ 1 185.0447 0.57
185.0529 C5H10ClF2N3+ 3 185.0526 1.93
186.0394 C8H5F3N2+ 3 186.0399 -3
187.0478 C8H6F3N2+ 1 187.0478 0.15
188.0319 C8H5F3NO+ 3 188.0318 0.69
189.0211 C10H6ClN2+ 2 189.0214 -1.82
190.0466 C11H6F2N+ 3 190.0463 1.93
190.9872 C8H3ClF3+ 2 190.987 0.97
191.0413 C10H5F2N2+ 4 191.0415 -1.47
192.0621 C11H8F2N+ 2 192.0619 0.78
193.0022 C8H5ClF3+ 3 193.0026 -2.23
193.0697 C11H9F2N+ 2 193.0698 -0.06
194.0411 C10H6F2NO+ 3 194.0412 -0.54
194.0651 C10H8F2N2+ 2 194.065 0.69
195.002 C10H5ClFO+ 4 195.0007 6.67
195.0115 C12H2FNO+ 3 195.0115 0.23
196.0365 C10H5F3N+ 1 196.0369 -1.82
196.9962 C5H3ClF3N3+ 4 196.9962 -0.09
198.0396 C9H5F3N2+ 2 198.0399 -1.5
198.0525 C10H7F3N+ 1 198.0525 -0.12
199.0477 C9H6F3N2+ 2 199.0478 -0.08
200.0312 C9H5F3NO+ 3 200.0318 -2.85
200.0621 C11H7FN3+ 2 200.0619 1.34
201.0464 C8H9ClFN3+ 3 201.0464 0.1
201.0698 C11H8FN3+ 2 201.0697 0.37
202.0549 C8H10ClFN3+ 2 202.0542 3.38
205.0164 C10H6ClN2O+ 2 205.0163 0.5
205.0332 C11H5F2NO+ 3 205.0334 -1.04
205.0567 C11H7F2N2+ 2 205.0572 -2.11
206.0288 C10H4F2N2O+ 5 206.0286 1.01
206.0414 C11H6F2NO+ 3 206.0412 0.77
206.0515 C10H6F2N3+ 4 206.0524 -4.5
207.0121 C10H5ClFN2+ 2 207.012 0.39
207.0364 C10H5F2N2O+ 5 207.0364 -0.15
208.0322 C11H8ClFN+ 4 208.0324 -0.91
208.0506 C12H6N3O+ 2 208.0505 0.12
209.0279 C10H7ClFN2+ 2 209.0276 1.18
209.0583 C12H7N3O+ 2 209.0584 -0.51
210.0402 C10H5F3N2+ 3 210.0399 1.31
212.0076 C10H5ClF2N+ 4 212.0073 1.26
212.0676 C11H9F3N+ 1 212.0682 -2.54
213.0152 C10H6ClF2N+ 4 213.0151 0.43
213.033 C11H4FN3O+ 2 213.0333 -1.21
213.0632 C10H8F3N2+ 1 213.0634 -0.84
214.0103 C9H5ClF2N2+ 3 214.0104 -0.46
214.041 C11H5FN3O+ 2 214.0411 -0.54
214.0713 C10H9F3N2+ 1 214.0712 0.4
216.0021 C9H5ClF2NO+ 3 216.0022 -0.72
217.0158 C11H6ClN2O+ 2 217.0163 -2.43
217.9979 C9H4ClF3N+ 2 217.9979 -0.11
219.0359 C11H5F2N2O+ 4 219.0364 -2.39
219.0591 C11H7F2N3+ 2 219.0603 -5.27
220.0443 C11H6F2N2O+ 3 220.0443 0.01
220.0567 C12H8F2NO+ 1 220.0568 -0.56
220.0679 C11H8F2N3+ 2 220.0681 -0.85
221.0523 C11H7F2N2O+ 2 221.0521 0.8
221.9998 C10H4ClFN2O+ 1 221.9991 3.22
223.0066 C10H5ClFN2O+ 1 223.0069 -1.28
223.0477 C11H6F3N2+ 3 223.0478 -0.12
225.0029 C10H4ClF2N2+ 2 225.0026 1.63
226.035 C10H5F3N2O+ 4 226.0348 0.75
227.0305 C11H8ClF2N+ 4 227.0308 -1.37
227.0427 C10H6F3N2O+ 3 227.0427 -0.03
228.0566 C12H7FN3O+ 1 228.0568 -0.59
229.065 C12H8FN3O+ 1 229.0646 1.7
230.0291 C9H7ClF2N3+ 4 230.0291 0.08
232.0133 C10H6ClF3N+ 2 232.0135 -0.85
233.039 C11H5F2N3O+ 2 233.0395 -2.19
234.0164 C9H6ClF3N2+ 2 234.0166 -0.78
234.0463 C11H6F2N3O+ 2 234.0473 -4.51
235.0003 C9H5ClF3NO+ 3 235.0006 -1.57
236.0381 C11H8ClFN3+ 2 236.0385 -1.94
237.0225 C11H7ClFN2O+ 1 237.0225 -0.21
240.0751 C11H9F3N3+ 1 240.0743 3.43
240.9977 C10H4ClF2N2O+ 1 240.9975 1.06
241.0581 C11H8F3N2O+ 1 241.0583 -1.03
242.0051 C10H5ClF2N2O+ 1 242.0053 -0.69
243.0132 C10H6ClF2N2O+ 1 243.0131 0.4
244.0267 C12H7ClN3O+ 2 244.0272 -2.12
245.0087 C10H5ClF3N2+ 1 245.0088 -0.37
245.9921 C10H4ClF3NO+ 1 245.9928 -2.93
247.0553 C12H7F2N3O+ 1 247.0552 0.6
248.063 C12H8F2N3O+ 1 248.063 -0.12
249.0102 C11H5ClFN3O+ 1 249.01 1
249.0708 C12H9F2N3O+ 1 249.0708 -0.22
250.0233 C10H8ClF3NO+ 2 250.0241 -3.4
252.0343 C11H8ClFN3O+ 2 252.0334 3.42
256.0208 C11H7ClF2N2O+ 1 256.0209 -0.42
256.0452 C11H9ClF2N3+ 2 256.0448 1.71
257.0286 C11H8ClF2N2O+ 1 257.0288 -0.57
258.0169 C11H6ClF3N2+ 1 258.0166 1.16
259.0255 C11H7ClF3N2+ 1 259.0244 4.06
262.0114 C10H6ClF3N2O+ 1 262.0115 -0.5
264.0334 C12H8ClFN3O+ 1 264.0334 -0.26
268.0081 C11H5ClF2N3O+ 1 268.0084 -1.07
268.0692 C12H9F3N3O+ 1 268.0692 -0.04
269.0156 C11H6ClF2N3O+ 1 269.0162 -2.13
274.0241 C12H8ClF3NO+ 1 274.0241 -0.15
282.024 C12H7ClF2N3O+ 1 282.024 -0.12
283.0319 C12H8ClF2N3O+ 1 283.0318 0.28
284.0396 C12H9ClF2N3O+ 1 284.0397 -0.41
288.0137 C11H6ClF3N3O+ 1 288.0146 -3.06
304.0464 C12H10ClF3N3O+ 1 304.0459 1.67
PK$NUM_PEAK: 314
PK$PEAK: m/z int. rel.int.
52.0182 67578 41
53.0022 14081.7 8
53.0385 4974.9 3
54.0338 186378.3 113
55.0179 6347.6 3
55.0292 8428.4 5
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//