ACCESSION: MSBNK-LCSB-LU032802
RECORD_TITLE: Colchicine; LC-ESI-QFT; MS2; CE: 30; 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 7687
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7684
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 11388692.125
MS$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$SPLASH: splash10-0udi-0039400000-f20911a445439ce27a09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.99
60.0444 C2H6NO+ 1 60.0444 -0.62
70.0285 C3H4NO+ 1 70.0287 -2.78
75.0441 C3H7O2+ 1 75.0441 0.62
84.0444 C4H6NO+ 1 84.0444 0.62
86.06 C4H8NO+ 1 86.06 -0.4
136.0761 C8H10NO+ 1 136.0757 3.34
137.0597 C8H9O2+ 1 137.0597 0.26
138.0552 C7H8NO2+ 1 138.055 2.07
145.0647 C10H9O+ 1 145.0648 -0.84
151.0755 C9H11O2+ 1 151.0754 0.77
152.0707 C8H10NO2+ 1 152.0706 0.81
155.0703 C8H11O3+ 1 155.0703 0.39
167.0702 C9H11O3+ 1 167.0703 -0.35
173.0598 C11H9O2+ 1 173.0597 0.77
176.0708 C10H10NO2+ 1 176.0706 0.91
181.086 C10H13O3+ 2 181.0859 0.5
188.0835 C12H12O2+ 1 188.0832 1.54
190.0861 C11H12NO2+ 2 190.0863 -0.59
191.0702 C11H11O3+ 2 191.0703 -0.61
193.0738 C10H11NO3+ 1 193.0733 2.22
194.0941 C11H14O3+ 2 194.0937 1.99
203.0941 C12H13NO2+ 2 203.0941 0.28
204.0782 C12H12O3+ 2 204.0781 0.41
205.0857 C12H13O3+ 2 205.0859 -0.91
206.0815 C11H12NO3+ 2 206.0812 1.8
207.1018 C12H15O3+ 2 207.1016 1.29
219.089 C12H13NO3+ 2 219.089 0.05
219.1019 C13H15O3+ 2 219.1016 1.36
220.0968 C12H14NO3+ 2 220.0968 0.08
222.1127 C12H16NO3+ 2 222.1125 1.09
227.1074 C15H15O2+ 1 227.1067 3.27
231.102 C14H15O3+ 2 231.1016 1.69
234.1125 C13H16NO3+ 2 234.1125 0
235.0755 C16H11O2+ 1 235.0754 0.61
235.0963 C13H15O4+ 2 235.0965 -0.67
238.0982 C16H14O2+ 1 238.0988 -2.73
239.1069 C16H15O2+ 1 239.1067 0.95
242.0942 C15H14O3+ 2 242.0937 1.79
245.1048 C14H15NO3+ 2 245.1046 0.48
246.1116 C14H16NO3+ 2 246.1125 -3.59
249.0909 C17H13O2+ 1 249.091 -0.41
250.0991 C17H14O2+ 1 250.0988 1.07
251.107 C17H15O2+ 1 251.1067 1.46
252.1147 C17H16O2+ 1 252.1145 0.93
253.1223 C17H17O2+ 1 253.1223 -0.08
254.0932 C16H14O3+ 2 254.0937 -2.13
254.1294 C17H18O2+ 1 254.1301 -2.88
255.1016 C16H15O3+ 2 255.1016 0.29
257.1175 C16H17O3+ 2 257.1172 0.93
258.0889 C15H14O4+ 2 258.0887 1.03
258.1119 C15H16NO3+ 2 258.1125 -2.3
261.0994 C14H15NO4+ 1 261.0996 -0.6
263.0704 C17H11O3+ 2 263.0703 0.55
263.0938 C17H13NO2+ 2 263.0941 -1.21
265.0871 C17H13O3+ 2 265.0859 4.61
266.0939 C17H14O3+ 2 266.0937 0.43
266.1168 C17H16NO2+ 2 266.1176 -2.69
267.1013 C17H15O3+ 2 267.1016 -0.98
267.1253 C17H17NO2+ 2 267.1254 -0.2
268.1096 C17H16O3+ 2 268.1094 0.69
269.1167 C17H17O3+ 2 269.1172 -1.96
270.0887 C16H14O4+ 2 270.0887 0.08
270.1249 C17H18O3+ 2 270.125 -0.52
271.0962 C16H15O4+ 2 271.0965 -1.2
272.104 C16H16O4+ 2 272.1043 -1.01
273.1122 C16H17O4+ 2 273.1121 0.3
276.1232 C15H18NO4+ 1 276.123 0.52
277.0862 C18H13O3+ 2 277.0859 1.09
277.1097 C18H15NO2+ 2 277.1097 -0.03
278.0941 C18H14O3+ 2 278.0937 1.16
278.112 C15H18O5+ 2 278.1149 -10.18
279.0656 C17H11O4+ 2 279.0652 1.37
279.088 C17H13NO3+ 2 279.089 -3.68
279.1021 C18H15O3+ 2 279.1016 1.88
280.0955 C14H16O6+ 2 280.0941 4.77
280.1103 C18H16O3+ 2 280.1094 3.37
280.1333 C18H18NO2+ 2 280.1332 0.19
281.1173 C18H17O3+ 2 281.1172 0.17
282.1251 C18H18O3+ 2 282.125 0.24
283.0814 C16H13NO4+ 1 283.0839 -8.92
283.0965 C17H15O4+ 2 283.0965 0.01
284.1045 C17H16O4+ 2 284.1043 0.73
284.1279 C17H18NO3+ 2 284.1281 -0.69
285.1121 C17H17O4+ 2 285.1121 -0.06
287.0909 C16H15O5+ 2 287.0914 -1.59
287.1279 C17H19O4+ 2 287.1278 0.29
292.0962 C18H14NO3+ 2 292.0968 -2.12
293.0811 C18H13O4+ 2 293.0808 0.89
294.0888 C18H14O4+ 2 294.0887 0.44
294.1123 C18H16NO3+ 2 294.1125 -0.52
295.0966 C18H15O4+ 2 295.0965 0.5
295.1204 C18H17NO3+ 2 295.1203 0.38
296.1292 C18H18NO3+ 2 296.1281 3.64
297.1137 C21H15NO+ 2 297.1148 -3.76
297.1349 C18H19NO3+ 2 297.1359 -3.49
298.0842 C17H14O5+ 2 298.0836 2.06
298.1201 C18H18O4+ 2 298.12 0.49
298.1438 C18H20NO3+ 2 298.1438 0.06
299.1291 C18H19O4+ 2 299.1278 4.23
300.0987 C17H16O5+ 2 300.0992 -1.69
301.1071 C17H17O5+ 2 301.1071 0.21
301.1281 C17H19NO4+ 1 301.1309 -9.24
301.1456 C21H19NO+ 2 301.1461 -1.73
302.1153 C17H18O5+ 2 302.1149 1.38
306.1126 C19H16NO3+ 2 306.1125 0.47
307.1206 C19H17NO3+ 2 307.1203 1.03
308.1044 C19H16O4+ 2 308.1043 0.42
308.1281 C19H18NO3+ 2 308.1281 -0.2
309.1125 C19H17O4+ 2 309.1121 1.17
309.1353 C19H19NO3+ 2 309.1359 -2.2
310.1203 C19H18O4+ 2 310.12 0.94
311.0914 C18H15O5+ 2 311.0914 -0.15
311.1151 C18H17NO4+ 1 311.1152 -0.37
312.1233 C18H18NO4+ 1 312.123 0.97
313.1434 C19H21O4+ 2 313.1434 0.04
314.1361 C18H20NO4+ 1 314.1387 -8.14
315.1458 C18H21NO4+ 1 315.1465 -2.24
316.1543 C18H22NO4+ 1 316.1543 -0.05
322.1436 C20H20NO3+ 2 322.1438 -0.57
323.1278 C20H19O4+ 1 323.1278 0.08
323.1517 C20H21NO3+ 2 323.1516 0.25
324.1218 C19H18NO4+ 1 324.123 -3.9
325.1307 C19H19NO4+ 1 325.1309 -0.35
326.1152 C19H18O5+ 2 326.1149 0.94
326.1387 C19H20NO4+ 1 326.1387 -0.11
327.1469 C19H21NO4+ 1 327.1465 1.08
328.1169 C18H18NO5+ 1 328.1179 -3.21
330.1337 C18H20NO5+ 1 330.1336 0.35
330.1691 C19H24NO4+ 1 330.17 -2.73
335.1153 C20H17NO4+ 1 335.1152 0.15
336.1234 C20H18NO4+ 1 336.123 1.2
338.1027 C19H16NO5+ 1 338.1023 1.16
338.1392 C20H20NO4+ 1 338.1387 1.49
339.1469 C20H21NO4+ 1 339.1465 1.28
340.1545 C20H22NO4+ 1 340.1543 0.34
341.1385 C20H21O5+ 1 341.1384 0.51
342.1334 C19H20NO5+ 1 342.1336 -0.68
343.1413 C19H21NO5+ 1 343.1414 -0.44
350.1382 C21H20NO4+ 1 350.1387 -1.38
351.1467 C21H21NO4+ 1 351.1465 0.59
352.1171 C20H18NO5+ 1 352.1179 -2.28
354.1332 C20H20NO5+ 1 354.1336 -1.13
354.1699 C21H24NO4+ 1 354.17 -0.29
357.1204 C19H19NO6+ 1 357.1207 -0.76
357.1573 C20H23NO5+ 1 357.1571 0.58
358.165 C20H24NO5+ 1 358.1649 0.38
366.1342 C21H20NO5+ 1 366.1336 1.53
367.1414 C21H21NO5+ 1 367.1414 -0.01
368.1494 C21H22NO5+ 1 368.1492 0.29
370.1281 C20H20NO6+ 1 370.1285 -1.23
382.165 C22H24NO5+ 1 382.1649 0.32
385.1516 C21H23NO6+ 1 385.152 -1.03
400.1757 C22H26NO6+ 1 400.1755 0.61
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
56.0495 6196.9 2
60.0444 32177.3 10
70.0285 3687.1 1
75.0441 6861.4 2
84.0444 17364.8 5
86.06 6243.4 2
136.0761 2983.7 1
137.0597 26057.3 8
138.0552 3464 1
145.0647 3625.7 1
151.0755 5989.9 2
152.0707 11339.1 3
155.0703 4590.9 1
167.0702 5167.4 1
173.0598 3839.3 1
176.0708 7233.8 2
181.086 34655.7 11
188.0835 4921.9 1
190.0861 3634.3 1
191.0702 3906.9 1
193.0738 3511.8 1
194.0941 3829.3 1
203.0941 7524 2
204.0782 4980.5 1
205.0857 13459.3 4
206.0815 3587.6 1
207.1018 8879.8 3
219.089 8259.2 2
219.1019 13120 4
220.0968 6225.1 2
222.1127 7275.1 2
227.1074 3876.9 1
231.102 3676 1
234.1125 92263.6 31
235.0755 4237.8 1
235.0963 9002.8 3
238.0982 3595.2 1
239.1069 8911 3
242.0942 8151.3 2
245.1048 11003 3
246.1116 3116.2 1
249.0909 14000.2 4
250.0991 13227.9 4
251.107 7191.8 2
252.1147 7662.6 2
253.1223 4246 1
254.0932 5526.9 1
254.1294 2996 1
255.1016 10140.5 3
257.1175 9464.6 3
258.0889 6488.8 2
258.1119 4860.7 1
261.0994 5107.8 1
263.0704 4990.1 1
263.0938 3197.6 1
265.0871 3394 1
266.0939 15992.9 5
266.1168 6458.2 2
267.1013 39324.3 13
267.1253 5721.8 1
268.1096 21884.4 7
269.1167 5948.3 2
270.0887 7202.7 2
270.1249 22736.3 7
271.0962 8523.7 2
272.104 5680.9 1
273.1122 15142.5 5
276.1232 11342.8 3
277.0862 44672.4 15
277.1097 8190.5 2
278.0941 85821.9 29
278.112 5165.1 1
279.0656 5602.5 1
279.088 3268.7 1
279.1021 18917.7 6
280.0955 5828.6 1
280.1103 6753.1 2
280.1333 3855.4 1
281.1173 114889.4 38
282.1251 369554.6 124
283.0814 3881.3 1
283.0965 28151.5 9
284.1045 25999.1 8
284.1279 9274.8 3
285.1121 143868.4 48
287.0909 5069.5 1
287.1279 11224.8 3
292.0962 8546.7 2
293.0811 6328.6 2
294.0888 56751.1 19
294.1123 33122.4 11
295.0966 50787.7 17
295.1204 73444.1 24
296.1292 7878.9 2
297.1137 21246.5 7
297.1349 15904.1 5
298.0842 12322.2 4
298.1201 120378.3 40
298.1438 115900.8 39
299.1291 53005.7 17
300.0987 7667.9 2
301.1071 13910.3 4
301.1281 5538.8 1
301.1456 5977.3 2
302.1153 28276.2 9
306.1126 4376.4 1
307.1206 10493.1 3
308.1044 15333.3 5
308.1281 37633.4 12
309.1125 241458.1 81
309.1353 26826 9
310.1203 605029.9 204
311.0914 43268.5 14
311.1151 55535.3 18
312.1233 23596.1 7
313.1434 244803.7 82
314.1361 14745 4
315.1458 9470.6 3
316.1543 69559.7 23
322.1436 9559.3 3
323.1278 28959.2 9
323.1517 11441.7 3
324.1218 23449.7 7
325.1307 57991.8 19
326.1152 238218.1 80
326.1387 454413.2 153
327.1469 19853.9 6
328.1169 33489.9 11
330.1337 41533.8 14
330.1691 23037.4 7
335.1153 7072.8 2
336.1234 11562.1 3
338.1027 3714.2 1
338.1392 8021.9 2
339.1469 51600.1 17
340.1545 221826.1 75
341.1385 622399.2 210
342.1334 36834.5 12
343.1413 55315.9 18
350.1382 36061.5 12
351.1467 10414.2 3
352.1171 17204.2 5
354.1332 4745.3 1
354.1699 41262.6 13
357.1204 7619.1 2
357.1573 22352.7 7
358.165 1229025 415
366.1342 8130.4 2
367.1414 113070.4 38
368.1494 95005.4 32
370.1281 5276.9 1
382.165 454016.3 153
385.1516 6231.6 2
400.1757 2954413.2 999
//
