ACCESSION: MSBNK-LCSB-LU032803
RECORD_TITLE: Colchicine; LC-ESI-QFT; MS2; CE: 45; 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 328
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 7693
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7689
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Colchicine
CH$NAME: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H25NO6
CH$EXACT_MASS: 399.1682
CH$SMILES: COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O
CH$IUPAC: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
CH$LINK: CAS
64-86-8
CH$LINK: CHEBI
27882
CH$LINK: KEGG
C07592
CH$LINK: PUBCHEM
CID:6167
CH$LINK: INCHIKEY
IAKHMKGGTNLKSZ-INIZCTEOSA-N
CH$LINK: CHEMSPIDER
5933
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 14.647 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12656912
MS$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$SPLASH: splash10-03gj-0195000000-552c6985f9fc08d6b72f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
60.0444 C2H6NO+ 1 60.0444 0.39
68.0495 C4H6N+ 1 68.0495 0.25
70.0288 C3H4NO+ 1 70.0287 0.38
71.0493 C4H7O+ 1 71.0491 2.25
75.044 C3H7O2+ 1 75.0441 -0.7
79.0543 C6H7+ 1 79.0542 1.56
84.0444 C4H6NO+ 1 84.0444 0.44
85.0284 C4H5O2+ 1 85.0284 0.16
86.06 C4H8NO+ 1 86.06 -0.14
91.0542 C7H7+ 1 91.0542 0.25
95.0492 C6H7O+ 1 95.0491 0.82
100.0393 C4H6NO2+ 1 100.0393 0.44
102.055 C4H8NO2+ 1 102.055 0.58
108.0447 C6H6NO+ 1 108.0444 2.45
117.0702 C9H9+ 1 117.0699 2.72
119.0492 C8H7O+ 1 119.0491 0.7
121.0648 C8H9O+ 1 121.0648 -0.13
123.0442 C7H7O2+ 1 123.0441 1.06
125.0597 C7H9O2+ 1 125.0597 -0.3
130.0653 C9H8N+ 1 130.0651 1.06
131.0493 C9H7O+ 1 131.0491 1.47
133.065 C9H9O+ 1 133.0648 1.26
135.0441 C8H7O2+ 1 135.0441 0.11
136.076 C8H10NO+ 1 136.0757 2.22
137.0598 C8H9O2+ 1 137.0597 0.49
138.0548 C7H8NO2+ 1 138.055 -0.91
138.0678 C8H10O2+ 1 138.0675 1.83
145.0649 C10H9O+ 1 145.0648 0.85
146.0602 C9H8NO+ 1 146.06 0.98
146.0723 C10H10O+ 1 146.0726 -2.48
147.0682 C9H9NO+ 1 147.0679 2.34
148.0518 C9H8O2+ 1 148.0519 -0.29
148.0759 C9H10NO+ 1 148.0757 1.32
149.0601 C9H9O2+ 1 149.0597 2.69
150.0551 C8H8NO2+ 1 150.055 1.29
150.0676 C9H10O2+ 1 150.0675 0.46
151.0754 C9H11O2+ 1 151.0754 0.07
152.0706 C8H10NO2+ 1 152.0706 0.1
155.0705 C8H11O3+ 1 155.0703 1.48
158.0603 C10H8NO+ 1 158.06 1.4
158.0727 C11H10O+ 1 158.0726 0.42
160.0518 C10H8O2+ 1 160.0519 -0.64
160.0759 C10H10NO+ 1 160.0757 1.33
161.0599 C10H9O2+ 1 161.0597 1.18
162.0672 C10H10O2+ 1 162.0675 -1.82
163.0754 C10H11O2+ 1 163.0754 0.45
165.0711 C13H9+ 1 165.0699 7.58
165.0785 C9H11NO2+ 1 165.0784 0.69
166.0629 C9H10O3+ 2 166.0624 2.76
166.0865 C9H12NO2+ 1 166.0863 1.53
167.0705 C9H11O3+ 2 167.0703 1.39
173.0598 C11H9O2+ 1 173.0597 0.68
173.0837 C11H11NO+ 1 173.0835 1.26
174.0678 C11H10O2+ 1 174.0675 1.48
174.0915 C11H12NO+ 1 174.0913 1.1
175.063 C10H9NO2+ 1 175.0628 1.24
175.0756 C11H11O2+ 1 175.0754 1.31
176.0707 C10H10NO2+ 1 176.0706 0.65
176.0836 C11H12O2+ 1 176.0832 2.19
177.0548 C10H9O3+ 2 177.0546 1.04
177.0789 C10H11NO2+ 1 177.0784 2.47
177.0909 C11H13O2+ 1 177.091 -0.47
178.0627 C10H10O3+ 2 178.0624 1.48
179.0703 C10H11O3+ 2 179.0703 0.38
179.085 C14H11+ 1 179.0855 -2.76
180.0781 C13H10N+ 2 180.0808 -14.99
181.086 C10H13O3+ 2 181.0859 0.5
183.0802 C13H11O+ 1 183.0804 -1.41
188.0712 C11H10NO2+ 1 188.0706 3.01
188.0829 C12H12O2+ 1 188.0832 -1.71
190.0626 C11H10O3+ 2 190.0624 0.89
190.0859 C11H12NO2+ 2 190.0863 -2.11
191.0705 C11H11O3+ 2 191.0703 0.98
192.0664 C10H10NO3+ 1 192.0655 4.43
192.0784 C11H12O3+ 2 192.0781 1.48
193.0733 C10H11NO3+ 2 193.0733 0.01
194.0941 C11H14O3+ 2 194.0937 1.67
195.0808 C14H11O+ 1 195.0804 1.59
196.0886 C14H12O+ 1 196.0883 1.68
197.0601 C13H9O2+ 1 197.0597 1.9
198.0687 C13H10O2+ 1 198.0675 6.15
199.0755 C13H11O2+ 1 199.0754 0.93
202.0863 C12H12NO2+ 2 202.0863 0.26
203.0944 C12H13NO2+ 2 203.0941 1.41
204.0657 C11H10NO3+ 2 204.0655 1.02
204.0785 C12H12O3+ 2 204.0781 2.05
205.0736 C11H11NO3+ 2 205.0733 1.26
205.0861 C12H13O3+ 2 205.0859 0.73
206.0723 C15H10O+ 1 206.0726 -1.49
206.0817 C11H12NO3+ 1 206.0812 2.62
206.0941 C12H14O3+ 2 206.0937 1.71
207.0804 C15H11O+ 1 207.0804 0.02
207.1016 C12H15O3+ 2 207.1016 0.18
208.0887 C15H12O+ 1 208.0883 2.1
209.0593 C14H9O2+ 1 209.0597 -1.93
209.0965 C15H13O+ 1 209.0961 2.04
210.0679 C14H10O2+ 1 210.0675 1.59
211.0753 C14H11O2+ 1 211.0754 -0.06
211.1122 C15H15O+ 1 211.1117 2.36
212.0834 C14H12O2+ 1 212.0832 1.05
213.0914 C14H13O2+ 1 213.091 2.07
216.0787 C13H12O3+ 2 216.0781 3
217.0651 C16H9O+ 1 217.0648 1.24
218.082 C12H12NO3+ 1 218.0812 3.67
218.0936 C13H14O3+ 2 218.0937 -0.47
219.0789 C16H11O+ 1 219.0804 -7.22
219.0893 C12H13NO3+ 2 219.089 1.38
219.1018 C13H15O3+ 2 219.1016 1.08
220.0868 C16H12O+ 1 220.0883 -6.82
220.0986 C12H14NO3+ 1 220.0968 8.19
220.1086 C13H16O3+ 1 220.1094 -3.61
221.0957 C16H13O+ 1 221.0961 -1.59
222.0664 C15H10O2+ 1 222.0675 -5.02
222.113 C12H16NO3+ 2 222.1125 2.6
223.0755 C15H11O2+ 1 223.0754 0.43
223.1117 C16H15O+ 1 223.1117 -0.16
224.0833 C15H12O2+ 1 224.0832 0.72
225.054 C14H9O3+ 2 225.0546 -2.74
225.08 C14H11NO2+ 1 225.0784 6.86
225.0909 C15H13O2+ 1 225.091 -0.68
226.0625 C14H10O3+ 2 226.0624 0.26
226.0987 C15H14O2+ 1 226.0988 -0.45
227.0701 C14H11O3+ 2 227.0703 -0.86
227.1067 C15H15O2+ 1 227.1067 0.31
229.086 C14H13O3+ 2 229.0859 0.26
231.1014 C14H15O3+ 2 231.1016 -0.81
233.06 C16H9O2+ 1 233.0597 1.16
234.0678 C16H10O2+ 1 234.0675 1.18
234.0913 C16H12NO+ 2 234.0913 -0.22
234.1127 C13H16NO3+ 2 234.1125 0.91
235.0754 C16H11O2+ 1 235.0754 0.22
235.0978 C13H15O4+ 2 235.0965 5.49
236.0717 C15H10NO2+ 1 236.0706 4.58
236.0834 C16H12O2+ 1 236.0832 0.95
236.1072 C16H14NO+ 2 236.107 0.86
237.0911 C16H13O2+ 1 237.091 0.52
237.1148 C16H15NO+ 2 237.1148 -0.21
238.0618 C15H10O3+ 2 238.0624 -2.56
238.0862 C15H12NO2+ 2 238.0863 -0.41
238.0989 C16H14O2+ 1 238.0988 0.22
239.0703 C15H11O3+ 2 239.0703 0.09
239.1067 C16H15O2+ 1 239.1067 0.18
240.0782 C15H12O3+ 2 240.0781 0.43
240.1022 C15H14NO2+ 2 240.1019 1.1
240.115 C16H16O2+ 1 240.1145 1.98
241.0862 C15H13O3+ 2 241.0859 1.21
242.0939 C15H14O3+ 2 242.0937 0.53
243.0655 C14H11O4+ 2 243.0652 1.41
243.102 C15H15O3+ 2 243.1016 1.87
245.1047 C14H15NO3+ 2 245.1046 0.29
246.1137 C14H16NO3+ 1 246.1125 5.03
247.0756 C17H11O2+ 1 247.0754 0.9
247.0987 C17H13NO+ 2 247.0992 -1.9
248.0834 C17H12O2+ 1 248.0832 0.73
248.1074 C17H14NO+ 2 248.107 1.82
249.0911 C17H13O2+ 1 249.091 0.38
250.0863 C16H12NO2+ 2 250.0863 0.05
250.0992 C17H14O2+ 1 250.0988 1.5
250.1225 C17H16NO+ 2 250.1226 -0.6
251.0706 C16H11O3+ 2 251.0703 1.13
251.0941 C16H13NO2+ 2 251.0941 -0.11
251.1068 C17H15O2+ 1 251.1067 0.67
252.0786 C16H12O3+ 2 252.0781 1.87
252.1019 C16H14NO2+ 2 252.1019 0.15
252.1151 C17H16O2+ 1 252.1145 2.26
253.086 C16H13O3+ 2 253.0859 0.19
253.1097 C16H15NO2+ 2 253.1097 -0.19
253.1224 C17H17O2+ 1 253.1223 0.46
254.0809 C15H12NO3+ 2 254.0812 -0.92
254.094 C16H14O3+ 2 254.0937 0.87
254.1176 C16H16NO2+ 2 254.1176 0.37
254.1305 C17H18O2+ 1 254.1301 1.62
255.0655 C15H11O4+ 2 255.0652 1.04
255.1017 C16H15O3+ 2 255.1016 0.59
256.0967 C15H14NO3+ 2 256.0968 -0.57
256.1099 C16H16O3+ 2 256.1094 1.92
257.0806 C15H13O4+ 2 257.0808 -0.82
257.1178 C16H17O3+ 2 257.1172 2.35
258.0888 C15H14O4+ 2 258.0887 0.44
258.1127 C15H16NO3+ 2 258.1125 1.01
259.0961 C15H15O4+ 2 259.0965 -1.6
260.1083 C18H14NO+ 1 260.107 5.08
261.1014 C14H15NO4+ 1 261.0996 7.23
262.0626 C17H10O3+ 2 262.0624 0.59
262.0866 C17H12NO2+ 2 262.0863 1.15
263.0704 C17H11O3+ 2 263.0703 0.43
263.0939 C17H13NO2+ 2 263.0941 -0.63
264.0645 C16H10NO3+ 2 264.0655 -3.76
264.0791 C17H12O3+ 2 264.0781 3.75
264.1019 C17H14NO2+ 2 264.1019 0.14
265.0861 C17H13O3+ 2 265.0859 0.58
265.1094 C17H15NO2+ 2 265.1097 -1.28
266.0939 C17H14O3+ 2 266.0937 0.66
266.1173 C17H16NO2+ 2 266.1176 -1.08
267.1017 C17H15O3+ 2 267.1016 0.62
267.1247 C17H17NO2+ 2 267.1254 -2.6
268.0733 C16H12O4+ 2 268.073 0.95
268.0966 C16H14NO3+ 2 268.0968 -0.78
268.1099 C17H16O3+ 2 268.1094 1.83
269.0808 C16H13O4+ 2 269.0808 -0.11
269.1041 C16H15NO3+ 2 269.1046 -2.06
269.1175 C17H17O3+ 2 269.1172 1.22
270.0888 C16H14O4+ 2 270.0887 0.53
270.1119 C16H16NO3+ 2 270.1125 -2.09
270.1257 C17H18O3+ 2 270.125 2.42
271.0966 C16H15O4+ 2 271.0965 0.37
272.0691 C15H12O5+ 2 272.0679 4.29
272.105 C16H16O4+ 2 272.1043 2.35
272.1286 C16H18NO3+ 2 272.1281 1.77
273.112 C16H17O4+ 2 273.1121 -0.37
275.0941 C18H13NO2+ 2 275.0941 -0.06
276.0784 C18H12O3+ 2 276.0781 1.02
276.1023 C18H14NO2+ 2 276.1019 1.34
276.1209 C15H18NO4+ 1 276.123 -7.88
277.0863 C18H13O3+ 2 277.0859 1.53
277.1095 C18H15NO2+ 2 277.1097 -0.69
278.0946 C18H14O3+ 2 278.0937 2.92
278.1177 C15H18O5+ 2 278.1149 10.23
279.0654 C17H11O4+ 2 279.0652 0.71
279.0885 C17H13NO3+ 2 279.089 -1.93
279.1024 C18H15O3+ 2 279.1016 3.09
279.1254 C18H17NO2+ 2 279.1254 0.01
280.0737 C17H12O4+ 2 280.073 2.42
280.0953 C14H16O6+ 2 280.0941 4.12
280.1105 C18H16O3+ 2 280.1094 3.91
280.1333 C18H18NO2+ 2 280.1332 0.4
281.081 C17H13O4+ 2 281.0808 0.41
281.1175 C18H17O3+ 2 281.1172 1.04
282.1258 C18H18O3+ 2 282.125 2.51
283.0966 C17H15O4+ 2 283.0965 0.55
284.1048 C17H16O4+ 2 284.1043 1.59
284.1283 C17H18NO3+ 2 284.1281 0.49
285.076 C16H13O5+ 2 285.0757 0.93
285.1124 C17H17O4+ 2 285.1121 0.8
286.0842 C19H12NO2+ 2 286.0863 -7.3
286.1074 C16H16NO4+ 1 286.1074 -0.09
287.0914 C16H15O5+ 2 287.0914 0
287.1289 C17H19O4+ 2 287.1278 3.9
293.0811 C18H13O4+ 2 293.0808 1
293.1048 C18H15NO3+ 2 293.1046 0.66
294.089 C18H14O4+ 2 294.0887 1.27
294.1126 C18H16NO3+ 2 294.1125 0.52
295.0969 C18H15O4+ 2 295.0965 1.43
295.1202 C18H17NO3+ 2 295.1203 -0.24
296.0909 C17H14NO4+ 1 296.0917 -2.82
296.1279 C18H18NO3+ 2 296.1281 -0.89
297.075 C17H13O5+ 2 297.0757 -2.42
297.1127 C18H17O4+ 2 297.1121 1.76
297.1361 C18H19NO3+ 2 297.1359 0.61
298.084 C17H14O5+ 2 298.0836 1.55
298.1204 C18H18O4+ 2 298.12 1.52
298.1439 C18H20NO3+ 2 298.1438 0.58
299.0919 C17H15O5+ 2 299.0914 1.71
299.1148 C17H17NO4+ 1 299.1152 -1.27
299.1285 C18H19O4+ 2 299.1278 2.29
300.1005 C17H16O5+ 2 300.0992 4.11
300.1226 C17H18NO4+ 1 300.123 -1.4
301.1074 C17H17O5+ 2 301.1071 1.12
301.1311 C17H19NO4+ 1 301.1309 0.8
301.1477 C21H19NO+ 3 301.1461 5.37
302.1153 C17H18O5+ 2 302.1149 1.28
304.0967 C19H14NO3+ 2 304.0968 -0.36
305.1046 C19H15NO3+ 2 305.1046 -0.19
306.1126 C19H16NO3+ 2 306.1125 0.27
307.1208 C19H17NO3+ 2 307.1203 1.63
308.1049 C19H16O4+ 2 308.1043 2
308.1285 C19H18NO3+ 2 308.1281 1.29
309.1125 C19H17O4+ 2 309.1121 1.17
309.1358 C19H19NO3+ 2 309.1359 -0.53
310.1216 C22H16NO+ 2 310.1226 -3.28
311.0917 C18H15O5+ 2 311.0914 0.93
311.115 C18H17NO4+ 1 311.1152 -0.56
312.123 C18H18NO4+ 1 312.123 -0.11
313.1436 C19H21O4+ 2 313.1434 0.63
314.1014 C17H16NO5+ 1 314.1023 -2.77
314.1383 C18H20NO4+ 1 314.1387 -1.24
315.107 C17H17NO5+ 1 315.1101 -9.96
315.1475 C18H21NO4+ 1 315.1465 2.99
316.1544 C18H22NO4+ 1 316.1543 0.24
320.0919 C19H14NO4+ 1 320.0917 0.67
320.1286 C20H18NO3+ 2 320.1281 1.59
321.0992 C19H15NO4+ 1 321.0996 -0.98
322.1072 C19H16NO4+ 1 322.1074 -0.64
322.1437 C20H20NO3+ 2 322.1438 -0.09
323.1148 C19H17NO4+ 1 323.1152 -1.33
323.1305 C20H19O4+ 1 323.1278 8.3
324.1231 C19H18NO4+ 1 324.123 0.24
325.1075 C19H17O5+ 2 325.1071 1.26
325.1314 C19H19NO4+ 1 325.1309 1.52
326.1152 C19H18O5+ 2 326.1149 1.04
326.139 C19H20NO4+ 1 326.1387 1.11
327.1456 C19H21NO4+ 1 327.1465 -2.84
328.118 C18H18NO5+ 1 328.1179 0.13
330.1344 C18H20NO5+ 1 330.1336 2.47
330.1697 C19H24NO4+ 1 330.17 -0.79
334.1078 C20H16NO4+ 1 334.1074 1.18
335.1154 C20H17NO4+ 1 335.1152 0.6
336.1236 C20H18NO4+ 1 336.123 1.66
337.095 C19H15NO5+ 1 337.0945 1.65
338.1046 C19H16NO5+ 1 338.1023 6.66
338.1389 C20H20NO4+ 1 338.1387 0.68
339.1467 C20H21NO4+ 1 339.1465 0.56
340.1545 C20H22NO4+ 1 340.1543 0.43
341.1387 C20H21O5+ 1 341.1384 1.13
342.1337 C19H20NO5+ 1 342.1336 0.21
343.1417 C19H21NO5+ 1 343.1414 0.89
350.1381 C21H20NO4+ 1 350.1387 -1.56
351.1093 C20H17NO5+ 1 351.1101 -2.34
351.147 C21H21NO4+ 1 351.1465 1.46
352.1182 C20H18NO5+ 1 352.1179 0.75
354.1327 C20H20NO5+ 1 354.1336 -2.59
354.1695 C21H24NO4+ 1 354.17 -1.5
357.1205 C19H19NO6+ 1 357.1207 -0.59
357.1578 C20H23NO5+ 1 357.1571 2.03
358.165 C20H24NO5+ 1 358.1649 0.38
366.1344 C21H20NO5+ 1 366.1336 2.19
367.1416 C21H21NO5+ 1 367.1414 0.49
368.1494 C21H22NO5+ 1 368.1492 0.29
370.1286 C20H20NO6+ 1 370.1285 0.33
382.1649 C22H24NO5+ 1 382.1649 0.08
384.1445 C21H22NO6+ 1 384.1442 0.83
400.1761 C22H26NO6+ 1 400.1755 1.6
PK$NUM_PEAK: 323
PK$PEAK: m/z int. rel.int.
56.0495 11865.8 25
60.0444 33525.4 71
68.0495 5467.1 11
70.0288 7327.5 15
71.0493 5091 10
75.044 8229.1 17
79.0543 2588.4 5
84.0444 15681 33
85.0284 5325.1 11
86.06 9834.4 21
91.0542 5062.1 10
95.0492 5252.2 11
100.0393 16052.3 34
102.055 3120.3 6
108.0447 3483.5 7
117.0702 4357.1 9
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//
