ACCESSION: MSBNK-Eawag-EQ320555
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3205
CH$NAME: Minocycline
CH$NAME: Minocin
CH$NAME: (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H27N3O7
CH$EXACT_MASS: 457.18490
CH$SMILES: [H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
CH$LINK: CAS
10118-90-8
CH$LINK: CHEBI
50694
CH$LINK: KEGG
C07225
CH$LINK: LIPIDMAPS
LMPK07000002
CH$LINK: PUBCHEM
CID:54675783
CH$LINK: INCHIKEY
DYKFCLLONBREIL-KVUCHLLUSA-N
CH$LINK: CHEMSPIDER
16735907
CH$LINK: COMPTOX
DTXSID1045033
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 456.1772
MS$FOCUSED_ION: PRECURSOR_M/Z 456.1776
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0fki-1690000000-e5a98a7122d0379c17ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.45
63.024 C5H3- 1 63.024 -0.38
64.0193 C4H2N- 1 64.0193 0.58
65.0033 C4HO- 1 65.0033 -0.13
65.0396 C5H5- 1 65.0397 -0.52
65.9985 C3NO- 1 65.9985 -0.26
68.0142 C3H2NO- 1 68.0142 0.48
68.9982 C3HO2- 1 68.9982 0.1
71.0139 C3H3O2- 1 71.0139 0.38
79.0189 C5H3O- 1 79.0189 -0.99
81.022 C4H3NO- 1 81.022 -0.03
81.0346 C5H5O- 1 81.0346 -0.23
83.0138 C4H3O2- 1 83.0139 -1
84.009 C3H2NO2- 1 84.0091 -0.97
86.0247 C3H4NO2- 1 86.0248 -0.14
90.0347 C6H4N- 1 90.0349 -2.36
91.019 C6H3O- 1 91.0189 0.57
93.0345 C6H5O- 1 93.0346 -0.84
95.0138 C5H3O2- 1 95.0139 -0.66
96.0091 C4H2NO2- 1 96.0091 -0.02
96.993 C4HO3- 1 96.9931 -1.11
97.0295 C5H5O2- 1 97.0295 -0.34
99.0087 C4H3O3- 1 99.0088 -0.68
107.0138 C6H3O2- 1 107.0139 -0.68
107.0502 C7H7O- 1 107.0502 -0.27
107.0617 C6H7N2- 1 107.0615 2.41
108.0216 C6H4O2- 1 108.0217 -0.35
109.0294 C6H5O2- 1 109.0295 -0.76
111.0085 C5H3O3- 1 111.0088 -2.23
118.0298 C7H4NO- 1 118.0298 -0.23
119.0138 C7H3O2- 1 119.0139 -0.53
120.0085 C6H2NO2- 1 120.0091 -4.68
120.0454 C7H6NO- 1 120.0455 -0.73
121.0295 C7H5O2- 1 121.0295 -0.27
121.0534 C7H7NO- 1 121.0533 0.64
122.0252 C6H4NO2- 1 122.0248 3.59
122.037 C7H6O2- 1 122.0373 -2.69
123.0088 C6H3O3- 1 123.0088 0.02
123.0451 C7H7O2- 1 123.0452 -0.19
124.004 C5H2NO3- 1 124.004 -0.21
124.0404 C6H6NO2- 1 124.0404 -0.34
124.0766 C7H10NO- 1 124.0768 -1.51
125.0241 C6H5O3- 1 125.0244 -2.38
125.0719 C6H9N2O- 1 125.072 -0.93
126.0196 C5H4NO3- 1 126.0197 -0.69
126.056 C6H8NO2- 1 126.0561 -0.57
131.0373 C8H5NO- 1 131.0377 -2.69
132.0454 C8H6NO- 1 132.0455 -0.28
134.0248 C7H4NO2- 1 134.0248 -0.01
135.0087 C7H3O3- 1 135.0088 -0.28
135.069 C8H9NO- 1 135.069 0.06
136.0403 C7H6NO2- 1 136.0404 -0.38
137.0243 C7H5O3- 1 137.0244 -1.08
138.0194 C6H4NO3- 1 138.0197 -2.22
138.0322 C7H6O3- 1 138.0322 -0.02
139.0148 C5H3N2O3- 1 139.0149 -0.83
142.9985 C5H3O5- 1 142.9986 -0.47
144.0454 C9H6NO- 1 144.0455 -0.26
145.0295 C9H5O2- 1 145.0295 -0.02
146.0611 C9H8NO- 1 146.0611 -0.19
147.0325 C8H5NO2- 1 147.0326 -0.8
149.0355 C7H5N2O2- 1 149.0357 -1.28
150.0198 C7H4NO3- 1 150.0197 0.62
150.0924 C9H12NO- 1 150.0924 -0.18
152.0352 C7H6NO3- 1 152.0353 -0.77
154.0382 C6H6N2O3- 1 154.0384 -1.3
157.0532 C10H7NO- 1 157.0533 -0.78
158.0247 C9H4NO2- 1 158.0248 -0.58
158.0613 C10H8NO- 1 158.0611 1.22
159.0323 C9H5NO2- 1 159.0326 -1.87
159.045 C10H7O2- 1 159.0452 -1.21
160.0404 C9H6NO2- 1 160.0404 -0.2
161.0244 C9H5O3- 1 161.0244 -0.3
162.0196 C8H4NO3- 1 162.0197 -0.35
163.0036 C8H3O4- 1 163.0037 -0.44
163.0273 C8H5NO3- 1 163.0275 -1.36
164.0115 C8H4O4- 1 164.0115 -0.23
164.0353 C8H6NO3- 1 164.0353 -0.04
165.0308 C7H5N2O3- 1 165.0306 1.3
165.043 C8H7NO3- 1 165.0431 -0.86
169.0254 C6H5N2O4- 1 169.0255 -0.3
171.0689 C11H9NO- 1 171.069 -0.25
172.0404 C10H6NO2- 1 172.0404 -0.07
173.048 C10H7NO2- 1 173.0482 -1.14
174.0559 C10H8NO2- 1 174.0561 -0.7
176.0354 C9H6NO3- 1 176.0353 0.42
177.0306 C8H5N2O3- 1 177.0306 0.31
179.0466 C8H7N2O3- 1 179.0462 2.31
180.0302 C8H6NO4- 1 180.0302 -0.28
181.0143 C8H5O5- 1 181.0142 0.46
184.0405 C11H6NO2- 1 184.0404 0.59
185.0482 C11H7NO2- 1 185.0482 0.02
186.0559 C11H8NO2- 1 186.0561 -0.71
186.0922 C12H12NO- 1 186.0924 -1.22
187.0637 C11H9NO2- 1 187.0639 -0.68
188.0352 C10H6NO3- 1 188.0353 -0.62
188.0716 C11H10NO2- 1 188.0717 -0.38
190.0509 C10H8NO3- 1 190.051 -0.25
194.061 C13H8NO- 1 194.0611 -0.66
195.0453 C13H7O2- 1 195.0452 0.5
196.053 C13H8O2- 1 196.053 0.16
196.0762 C13H10NO- 1 196.0768 -2.74
198.0558 C12H8NO2- 1 198.0561 -1.22
199.0636 C12H9NO2- 1 199.0639 -1.14
200.0716 C12H10NO2- 1 200.0717 -0.66
201.0431 C11H7NO3- 1 201.0431 -0.01
201.0791 C12H11NO2- 1 201.0795 -1.98
202.0507 C11H8NO3- 1 202.051 -1.27
202.0873 C12H12NO2- 1 202.0874 -0.51
203.0587 C11H9NO3- 1 203.0588 -0.3
204.0297 C10H6NO4- 1 204.0302 -2.41
209.0479 C13H7NO2- 1 209.0482 -1.33
209.0604 C14H9O2- 2 209.0608 -1.98
209.0847 C14H11NO- 1 209.0846 0.27
210.056 C13H8NO2- 1 210.0561 -0.15
211.0402 C13H7O3- 1 211.0401 0.53
211.0643 C13H9NO2- 1 211.0639 1.81
211.0993 C14H13NO- 1 211.1003 -4.37
212.0716 C13H10NO2- 1 212.0717 -0.39
213.0792 C13H11NO2- 1 213.0795 -1.39
214.0509 C12H8NO3- 1 214.051 -0.36
214.0872 C13H12NO2- 1 214.0874 -0.62
215.0585 C12H9NO3- 1 215.0588 -1.12
215.0951 C13H13NO2- 1 215.0952 -0.36
216.0664 C12H10NO3- 1 216.0666 -1.05
216.1026 C13H14NO2- 1 216.103 -2
218.0455 C11H8NO4- 1 218.0459 -1.89
220.0767 C15H10NO- 1 220.0768 -0.58
221.0842 C15H11NO- 1 221.0846 -1.91
222.0562 C14H8NO2- 1 222.0561 0.71
223.0402 C14H7O3- 1 223.0401 0.68
223.0638 C14H9NO2- 1 223.0639 -0.39
224.0479 C14H8O3- 1 224.0479 0.12
224.0715 C14H10NO2- 1 224.0717 -0.72
225.0439 C13H7NO3- 1 225.0431 3.55
225.0558 C14H9O3- 1 225.0557 0.59
225.0794 C14H11NO2- 1 225.0795 -0.65
226.0505 C13H8NO3- 1 226.051 -2.02
226.0871 C14H12NO2- 1 226.0874 -1.12
227.0353 C13H7O4- 1 227.035 1.58
227.059 C13H9NO3- 1 227.0588 0.7
227.0949 C14H13NO2- 1 227.0952 -1.31
228.0667 C13H10NO3- 1 228.0666 0.23
229.0745 C13H11NO3- 1 229.0744 0.08
230.082 C13H12NO3- 1 230.0823 -1.03
234.0559 C15H8NO2- 1 234.0561 -0.82
235.064 C15H9NO2- 1 235.0639 0.35
236.0714 C15H10NO2- 1 236.0717 -1.11
237.0428 C14H7NO3- 1 237.0431 -1.61
237.0551 C15H9O3- 2 237.0557 -2.52
237.0793 C15H11NO2- 1 237.0795 -1
238.0509 C14H8NO3- 1 238.051 -0.36
238.0872 C15H12NO2- 1 238.0874 -0.85
239.0586 C14H9NO3- 1 239.0588 -0.68
239.095 C15H13NO2- 1 239.0952 -0.7
240.0663 C14H10NO3- 1 240.0666 -1.24
240.1029 C15H14NO2- 1 240.103 -0.43
241.0504 C14H9O4- 2 241.0506 -1.01
241.0744 C14H11NO3- 1 241.0744 -0.09
242.0822 C14H12NO3- 1 242.0823 -0.32
243.0531 C13H9NO4- 1 243.0537 -2.66
243.0899 C14H13NO3- 1 243.0901 -0.75
246.0555 C16H8NO2- 1 246.0561 -2.16
247.0637 C16H9NO2- 1 247.0639 -0.72
248.0715 C16H10NO2- 1 248.0717 -0.98
249.0425 C15H7NO3- 1 249.0431 -2.46
249.0552 C16H9O3- 2 249.0557 -1.96
249.0792 C16H11NO2- 1 249.0795 -1.43
250.0507 C15H8NO3- 1 250.051 -0.91
250.0872 C16H12NO2- 1 250.0874 -0.45
251.059 C15H9NO3- 1 251.0588 0.63
251.0951 C16H13NO2- 1 251.0952 -0.27
252.0665 C15H10NO3- 1 252.0666 -0.58
252.102 C16H14NO2- 1 252.103 -4.02
253.0743 C15H11NO3- 1 253.0744 -0.64
254.0458 C14H8NO4- 1 254.0459 -0.2
254.082 C15H12NO3- 1 254.0823 -1.09
254.1184 C16H16NO2- 1 254.1187 -1.11
255.0537 C14H9NO4- 1 255.0537 -0.14
255.0899 C15H13NO3- 1 255.0901 -0.83
256.0984 C15H14NO3- 1 256.0979 1.85
256.1573 C16H20N2O- 1 256.1581 -3.09
258.1135 C15H16NO3- 1 258.1136 -0.14
259.0635 C17H9NO2- 1 259.0639 -1.53
260.0716 C17H10NO2- 1 260.0717 -0.28
261.0565 C17H9O3- 1 261.0557 2.84
261.0793 C17H11NO2- 1 261.0795 -0.79
262.0507 C16H8NO3- 1 262.051 -1.06
262.0869 C17H12NO2- 1 262.0874 -1.76
263.0585 C16H9NO3- 1 263.0588 -1.07
263.0709 C17H11O3- 2 263.0714 -1.78
263.095 C17H13NO2- 1 263.0952 -0.64
264.0664 C16H10NO3- 1 264.0666 -0.78
264.1027 C17H14NO2- 1 264.103 -1.03
265.0511 C16H9O4- 1 265.0506 1.73
265.0741 C16H11NO3- 1 265.0744 -1.18
266.0456 C15H8NO4- 1 266.0459 -1.17
266.082 C16H12NO3- 1 266.0823 -0.85
267.0539 C15H9NO4- 1 267.0537 0.84
267.0898 C16H13NO3- 1 267.0901 -1.02
268.0614 C15H10NO4- 1 268.0615 -0.56
268.0978 C16H14NO3- 1 268.0979 -0.62
269.0692 C15H11NO4- 1 269.0694 -0.51
269.1288 C16H17N2O2- 1 269.1296 -2.61
270.077 C15H12NO4- 1 270.0772 -0.78
270.1135 C16H16NO3- 1 270.1136 -0.25
271.0849 C15H13NO4- 1 271.085 -0.5
274.0511 C17H8NO3- 1 274.051 0.45
275.0592 C17H9NO3- 1 275.0588 1.41
276.0663 C17H10NO3- 1 276.0666 -1.29
277.0739 C17H11NO3- 1 277.0744 -1.88
278.0457 C16H8NO4- 1 278.0459 -0.69
278.0594 C17H10O4- 1 278.0585 3.46
278.0818 C17H12NO3- 1 278.0823 -1.71
278.1187 C18H16NO2- 1 278.1187 0.03
279.0895 C17H13NO3- 1 279.0901 -2.19
280.062 C16H10NO4- 1 280.0615 1.85
280.0976 C17H14NO3- 1 280.0979 -1.02
281.0698 C16H11NO4- 1 281.0694 1.58
281.1052 C17H15NO3- 1 281.1057 -1.93
282.0769 C16H12NO4- 1 282.0772 -0.86
282.1127 C17H16NO3- 1 282.1136 -3.14
283.0852 C16H13NO4- 1 283.085 0.61
284.0928 C16H14NO4- 1 284.0928 -0.29
285.1005 C16H15NO4- 1 285.1007 -0.65
286.1083 C16H16NO4- 1 286.1085 -0.49
287.0577 C18H9NO3- 1 287.0588 -3.87
288.0668 C18H10NO3- 1 288.0666 0.46
289.0743 C18H11NO3- 1 289.0744 -0.63
290.0457 C17H8NO4- 1 290.0459 -0.66
290.0823 C18H12NO3- 1 290.0823 0.05
291.0533 C17H9NO4- 1 291.0537 -1.53
291.0903 C18H13NO3- 1 291.0901 0.85
292.0613 C17H10NO4- 1 292.0615 -0.93
293.0697 C17H11NO4- 1 293.0694 1
294.0406 C16H8NO5- 1 294.0408 -0.77
294.0766 C17H12NO4- 1 294.0772 -1.84
294.1144 C18H16NO3- 1 294.1136 2.8
296.056 C16H10NO5- 1 296.0564 -1.37
298.1087 C17H16NO4- 1 298.1085 0.77
299.1166 C17H17NO4- 1 299.1163 1.15
304.0611 C18H10NO4- 1 304.0615 -1.39
305.0698 C18H11NO4- 1 305.0694 1.49
306.0771 C18H12NO4- 1 306.0772 -0.17
307.085 C18H13NO4- 1 307.085 -0.02
308.0566 C17H10NO5- 1 308.0564 0.47
308.0925 C18H14NO4- 1 308.0928 -1.14
309.0645 C17H11NO5- 1 309.0643 0.64
309.1246 C18H17N2O3- 1 309.1245 0.6
310.0721 C17H12NO5- 1 310.0721 0.11
311.0789 C17H13NO5- 1 311.0799 -3.28
313.1199 C17H17N2O4- 1 313.1194 1.72
316.0616 C19H10NO4- 1 316.0615 0.22
318.0413 C18H8NO5- 1 318.0408 1.71
320.0567 C18H10NO5- 1 320.0564 0.76
332.0562 C19H10NO5- 1 332.0564 -0.8
334.0718 C19H12NO5- 1 334.0721 -1.04
336.0502 C18H10NO6- 1 336.0514 -3.45
PK$NUM_PEAK: 258
PK$PEAK: m/z int. rel.int.
50.0035 4412.8 9
63.024 43296.2 95
64.0193 1252.8 2
65.0033 10757.1 23
65.0396 4968.4 11
65.9985 41901.6 92
68.0142 7518.9 16
68.9982 25381.3 56
71.0139 5670.2 12
79.0189 4292.3 9
81.022 4793.2 10
81.0346 4129 9
83.0138 2551.6 5
84.009 125683 278
86.0247 8393.8 18
90.0347 1647.9 3
91.019 7487.4 16
93.0345 14173.3 31
95.0138 13283.3 29
96.0091 33907.8 75
96.993 12729.2 28
97.0295 2038.2 4
99.0087 1304.8 2
107.0138 16109.7 35
107.0502 7878.3 17
107.0617 3910.2 8
108.0216 4996.4 11
109.0294 31295.4 69
111.0085 1240.5 2
118.0298 5020 11
119.0138 40733 90
120.0085 1098.2 2
120.0454 1720.2 3
121.0295 7397.8 16
121.0534 2616.6 5
122.0252 1321.3 2
122.037 1783.6 3
123.0088 2478.1 5
123.0451 5912.9 13
124.004 4771 10
124.0404 2018.3 4
124.0766 1940.4 4
125.0241 4227.5 9
125.0719 8152.2 18
126.0196 13320.4 29
126.056 61405.3 136
131.0373 1409.7 3
132.0454 4364.5 9
134.0248 54104.8 119
135.0087 110363.4 244
135.069 24725.4 54
136.0403 11327.3 25
137.0243 13270.3 29
138.0194 1182.3 2
138.0322 4777 10
139.0148 103033.9 228
142.9985 4919.1 10
144.0454 1406.3 3
145.0295 20558.5 45
146.0611 18511.8 41
147.0325 1892.1 4
149.0355 988.9 2
150.0198 7878 17
150.0924 12929.5 28
152.0352 6170.2 13
154.0382 4258 9
157.0532 2052.9 4
158.0247 2425.5 5
158.0613 8148.4 18
159.0323 2052 4
159.045 4171.5 9
160.0404 124611.7 276
161.0244 1635.1 3
162.0196 69120.2 153
163.0036 36768.5 81
163.0273 11523.2 25
164.0115 12559.5 27
164.0353 2110 4
165.0308 2296.9 5
165.043 2323 5
169.0254 4712.3 10
171.0689 7460.5 16
172.0404 450590.8 999
173.048 112106.4 248
174.0559 22225.3 49
176.0354 1235.6 2
177.0306 18382.8 40
179.0466 1377.1 3
180.0302 1832.8 4
181.0143 2116 4
184.0405 5578.5 12
185.0482 1119.7 2
186.0559 94850.4 210
186.0922 11420.5 25
187.0637 131246.5 290
188.0352 61313.6 135
188.0716 230538.9 511
190.0509 53144.8 117
194.061 4734.4 10
195.0453 1873.7 4
196.053 2100.4 4
196.0762 1178.7 2
198.0558 5940.2 13
199.0636 2247.4 4
200.0716 20799.9 46
201.0431 1956 4
201.0791 12312 27
202.0507 4934.4 10
202.0873 28114.4 62
203.0587 37111.9 82
204.0297 7139.6 15
209.0479 5519.3 12
209.0604 5179.6 11
209.0847 1107.9 2
210.056 27362.4 60
211.0402 2053.2 4
211.0643 5925.1 13
211.0993 1075.8 2
212.0716 22188.4 49
213.0792 1948.5 4
214.0509 31475.3 69
214.0872 9753.3 21
215.0585 38162.4 84
215.0951 7239.6 16
216.0664 1163.9 2
216.1026 8094.9 17
218.0455 6040.1 13
220.0767 4779.3 10
221.0842 1514.9 3
222.0562 10704.3 23
223.0402 4351 9
223.0638 9555 21
224.0479 19146.2 42
224.0715 65272.3 144
225.0439 2930.9 6
225.0558 6783.3 15
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//