ACCESSION: MSBNK-Eawag-EQ320557
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00di-2940000000-5fb719a03faa19bc3ece
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
55.0189 C3H3O- 1 55.0189 -0.88
63.024 C5H3- 1 63.024 -0.38
64.0193 C4H2N- 1 64.0193 -0.2
65.0033 C4HO- 1 65.0033 -0.13
65.0396 C5H5- 1 65.0397 -0.98
65.9985 C3NO- 1 65.9985 -0.11
67.019 C4H3O- 1 67.0189 0.62
68.0142 C3H2NO- 1 68.0142 0.78
68.9982 C3HO2- 1 68.9982 0.1
71.0139 C3H3O2- 1 71.0139 0.38
76.0192 C5H2N- 1 76.0193 -0.56
78.0349 C5H4N- 1 78.0349 -0.93
79.0189 C5H3O- 1 79.0189 -0.74
81.0345 C5H5O- 1 81.0346 -0.97
82.0299 C4H4NO- 1 82.0298 0.52
84.009 C3H2NO2- 1 84.0091 -0.86
90.0349 C6H4N- 1 90.0349 0.08
91.0188 C6H3O- 1 91.0189 -1.41
93.0345 C6H5O- 1 93.0346 -1.16
95.0139 C5H3O2- 1 95.0139 -0.03
96.0091 C4H2NO2- 1 96.0091 -0.44
107.0134 C6H3O2- 1 107.0139 -4.42
107.0501 C7H7O- 1 107.0502 -0.92
108.0216 C6H4O2- 1 108.0217 -1.09
109.0294 C6H5O2- 1 109.0295 -0.76
114.0351 C8H4N- 1 114.0349 1.55
116.0506 C8H6N- 1 116.0506 0.06
117.0346 C8H5O- 1 117.0346 -0.16
118.0299 C7H4NO- 1 118.0298 0.53
119.0137 C7H3O2- 1 119.0139 -1.12
120.0088 C6H2NO2- 1 120.0091 -2.6
120.0455 C7H6NO- 1 120.0455 -0.23
121.0294 C7H5O2- 1 121.0295 -1.1
122.0247 C6H4NO2- 1 122.0248 -0.34
122.0373 C7H6O2- 1 122.0373 -0.64
123.0452 C7H7O2- 1 123.0452 0.14
128.0505 C9H6N- 1 128.0506 -0.88
130.0423 C9H6O- 1 130.0424 -1.18
131.0376 C8H5NO- 1 131.0377 -0.25
131.0501 C9H7O- 1 131.0502 -1.06
132.0455 C8H6NO- 1 132.0455 0.32
134.0247 C7H4NO2- 1 134.0248 -0.46
134.0611 C8H8NO- 1 134.0611 -0.43
135.0088 C7H3O3- 1 135.0088 0.09
135.0688 C8H9NO- 1 135.069 -0.83
137.024 C7H5O3- 1 137.0244 -2.76
139.0149 C5H3N2O3- 1 139.0149 0.25
140.0504 C10H6N- 1 140.0506 -1.02
143.0502 C10H7O- 1 143.0502 -0.06
144.0454 C9H6NO- 1 144.0455 -0.54
145.0295 C9H5O2- 1 145.0295 -0.02
146.0248 C8H4NO2- 1 146.0248 0.53
146.0618 C9H8NO- 1 146.0611 4.74
149.0355 C7H5N2O2- 1 149.0357 -1.08
150.0194 C7H4NO3- 1 150.0197 -1.71
155.0374 C10H5NO- 1 155.0377 -1.76
156.0456 C10H6NO- 1 156.0455 0.47
157.053 C10H7NO- 1 157.0533 -1.73
158.0372 C10H6O2- 1 158.0373 -0.68
158.061 C10H8NO- 1 158.0611 -0.62
159.0324 C9H5NO2- 1 159.0326 -1.24
159.0451 C10H7O2- 1 159.0452 -0.27
160.0402 C9H6NO2- 1 160.0404 -1.51
162.0196 C8H4NO3- 1 162.0197 -0.72
166.0657 C12H8N- 1 166.0662 -3.15
167.0503 C12H7O- 1 167.0502 0.13
168.0455 C11H6NO- 1 168.0455 0.19
170.061 C11H8NO- 1 170.0611 -0.63
171.045 C11H7O2- 1 171.0452 -0.84
171.0687 C11H9NO- 1 171.069 -1.24
172.0404 C10H6NO2- 1 172.0404 -0.07
173.048 C10H7NO2- 1 173.0482 -1.08
177.0304 C8H5N2O3- 1 177.0306 -0.94
180.0581 C13H8O- 1 180.0581 0.31
181.0534 C12H7NO- 1 181.0533 0.65
181.0664 C13H9O- 1 181.0659 2.83
182.0372 C12H6O2- 1 182.0373 -0.59
182.0611 C12H8NO- 1 182.0611 -0.43
183.0324 C11H5NO2- 1 183.0326 -1.13
183.0453 C12H7O2- 1 183.0452 0.69
184.0402 C11H6NO2- 1 184.0404 -0.88
185.048 C11H7NO2- 1 185.0482 -1.06
186.0559 C11H8NO2- 1 186.0561 -0.71
187.0635 C11H9NO2- 1 187.0639 -1.91
188.0717 C11H10NO2- 1 188.0717 0.15
192.0454 C13H6NO- 1 192.0455 -0.61
194.061 C13H8NO- 1 194.0611 -0.5
195.0448 C13H7O2- 1 195.0452 -1.55
196.0403 C12H6NO2- 1 196.0404 -0.52
196.0525 C13H8O2- 2 196.053 -2.39
196.0761 C13H10NO- 1 196.0768 -3.71
197.0481 C12H7NO2- 1 197.0482 -0.75
197.0612 C13H9O2- 1 197.0608 2.06
198.0559 C12H8NO2- 1 198.0561 -0.57
199.0635 C12H9NO2- 1 199.0639 -2.05
200.0718 C12H10NO2- 1 200.0717 0.24
201.0427 C11H7NO3- 1 201.0431 -2.15
204.0579 C15H8O- 1 204.0581 -0.85
205.0533 C14H7NO- 1 205.0533 -0.21
206.061 C14H8NO- 1 206.0611 -0.57
207.0684 C14H9NO- 1 207.069 -2.72
208.0406 C13H6NO2- 1 208.0404 1.19
208.0527 C14H8O2- 1 208.053 -1.43
208.0765 C14H10NO- 1 208.0768 -1.53
209.0483 C13H7NO2- 1 209.0482 0.44
209.0606 C14H9O2- 1 209.0608 -1.12
210.0559 C13H8NO2- 1 210.0561 -0.91
211.0398 C13H7O3- 1 211.0401 -1.32
211.0639 C13H9NO2- 1 211.0639 -0.13
212.0355 C12H6NO3- 1 212.0353 0.72
212.0716 C13H10NO2- 1 212.0717 -0.62
214.0509 C12H8NO3- 1 214.051 -0.41
215.0584 C12H9NO3- 1 215.0588 -1.68
218.0608 C15H8NO- 1 218.0611 -1.64
219.0691 C15H9NO- 1 219.069 0.72
220.0402 C14H6NO2- 1 220.0404 -0.78
220.0765 C15H10NO- 1 220.0768 -1.44
221.0481 C14H7NO2- 1 221.0482 -0.48
222.0559 C14H8NO2- 1 222.0561 -0.59
223.0401 C14H7O3- 1 223.0401 -0.08
223.0633 C14H9NO2- 1 223.0639 -2.5
224.0478 C14H8O3- 1 224.0479 -0.24
224.0715 C14H10NO2- 1 224.0717 -0.77
225.0432 C13H7NO3- 1 225.0431 0.21
225.0549 C14H9O3- 2 225.0557 -3.41
226.051 C13H8NO3- 1 226.051 0.15
226.0879 C14H12NO2- 1 226.0874 2.47
227.0588 C13H9NO3- 1 227.0588 -0.1
228.066 C13H10NO3- 1 228.0666 -2.79
233.0481 C15H7NO2- 1 233.0482 -0.46
234.0559 C15H8NO2- 1 234.0561 -0.56
235.0643 C15H9NO2- 1 235.0639 1.8
236.0357 C14H6NO3- 1 236.0353 1.62
236.0716 C15H10NO2- 1 236.0717 -0.48
237.0431 C14H7NO3- 1 237.0431 -0.05
237.0549 C15H9O3- 2 237.0557 -3.32
237.079 C15H11NO2- 1 237.0795 -2.39
238.0508 C14H8NO3- 1 238.051 -0.49
239.0583 C14H9NO3- 1 239.0588 -2.14
240.0663 C14H10NO3- 1 240.0666 -1.36
242.082 C14H12NO3- 1 242.0823 -1.18
246.0563 C16H8NO2- 1 246.0561 1.05
247.0641 C16H9NO2- 1 247.0639 0.74
248.0716 C16H10NO2- 1 248.0717 -0.41
249.0431 C15H7NO3- 1 249.0431 -0.05
249.0552 C16H9O3- 2 249.0557 -2.2
249.0789 C16H11NO2- 1 249.0795 -2.56
250.0509 C15H8NO3- 1 250.051 -0.19
251.0584 C15H9NO3- 1 251.0588 -1.48
252.0666 C15H10NO3- 1 252.0666 0.01
253.0378 C14H7NO4- 1 253.0381 -0.89
254.0457 C14H8NO4- 1 254.0459 -0.6
254.0822 C15H12NO3- 1 254.0823 -0.14
255.0535 C14H9NO4- 1 255.0537 -0.69
258.0554 C17H8NO2- 1 258.0561 -2.68
260.0719 C17H10NO2- 1 260.0717 0.88
262.0509 C16H8NO3- 1 262.051 -0.1
263.0586 C16H9NO3- 1 263.0588 -0.61
264.0668 C16H10NO3- 1 264.0666 0.85
265.0747 C16H11NO3- 1 265.0744 0.9
266.0454 C15H8NO4- 1 266.0459 -1.88
267.0524 C15H9NO4- 1 267.0537 -4.89
268.0613 C15H10NO4- 1 268.0615 -0.94
278.0822 C17H12NO3- 1 278.0823 -0.28
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
50.0035 13249.4 27
55.0189 2267.8 4
63.024 41369 86
64.0193 1835.1 3
65.0033 26797.3 56
65.0396 6998.2 14
65.9985 93420.9 195
67.019 6493.5 13
68.0142 10369.5 21
68.9982 28696.7 60
71.0139 2236 4
76.0192 1602.7 3
78.0349 2046.9 4
79.0189 8017.2 16
81.0345 1383.1 2
82.0299 1693.8 3
84.009 22215.4 46
90.0349 2058.1 4
91.0188 4154.9 8
93.0345 7922.1 16
95.0139 5434.1 11
96.0091 46920.4 98
107.0134 1028.9 2
107.0501 4593.5 9
108.0216 2305.1 4
109.0294 15986.3 33
114.0351 1676.9 3
116.0506 6591.2 13
117.0346 5425.6 11
118.0299 2299.9 4
119.0137 3881.1 8
120.0088 1661.2 3
120.0455 5928.5 12
121.0294 1496.7 3
122.0247 1183 2
122.0373 1397.4 2
123.0452 2144.2 4
128.0505 1730.3 3
130.0423 4697.3 9
131.0376 6572.7 13
131.0501 1954.8 4
132.0455 4750.4 9
134.0247 17972.4 37
134.0611 16293 34
135.0088 4986.1 10
135.0688 2288.4 4
137.024 1765.6 3
139.0149 19318.5 40
140.0504 924.2 1
143.0502 1744 3
144.0454 101037.5 211
145.0295 21411 44
146.0248 4614.7 9
146.0618 984 2
149.0355 4983.2 10
150.0194 2175.5 4
155.0374 5262.8 11
156.0456 7711.8 16
157.053 1473.1 3
158.0372 11593.8 24
158.061 6866.5 14
159.0324 3933.8 8
159.0451 17205.6 36
160.0402 1323.1 2
162.0196 6411.3 13
166.0657 1525.7 3
167.0503 7406.6 15
168.0455 7212.8 15
170.061 5140.3 10
171.045 1569.4 3
171.0687 1533 3
172.0404 476288.8 999
173.048 111701.5 234
177.0304 1478.1 3
180.0581 1932.9 4
181.0534 9190.2 19
181.0664 1770.2 3
182.0372 1327.5 2
182.0611 4244.6 8
183.0324 1083.6 2
183.0453 4605.2 9
184.0402 39641.7 83
185.048 5059 10
186.0559 82256.8 172
187.0635 7448.7 15
188.0717 2116.8 4
192.0454 3868.1 8
194.061 7842.5 16
195.0448 8327 17
196.0403 6134.6 12
196.0525 4594.2 9
196.0761 1022.4 2
197.0481 6246.3 13
197.0612 2115.7 4
198.0559 17937.1 37
199.0635 1666.1 3
200.0718 2162.4 4
201.0427 1156.3 2
204.0579 1062.6 2
205.0533 6475.5 13
206.061 3840.9 8
207.0684 1402.6 2
208.0406 1683.5 3
208.0527 2069.9 4
208.0765 3700.6 7
209.0483 13864.2 29
209.0606 7719.8 16
210.0559 23888 50
211.0398 5767.1 12
211.0639 4491.4 9
212.0355 2302.8 4
212.0716 6312.3 13
214.0509 39029.1 81
215.0584 1817.3 3
218.0608 5342 11
219.0691 971.5 2
220.0402 4827 10
220.0765 1632.8 3
221.0481 12932.3 27
222.0559 21104 44
223.0401 7255.3 15
223.0633 7455.4 15
224.0478 8837.7 18
224.0715 13339.2 27
225.0432 10323.1 21
225.0549 2052.8 4
226.051 8379.1 17
226.0879 1348.1 2
227.0588 7950.9 16
228.066 1751.5 3
233.0481 2140.8 4
234.0559 14308.5 30
235.0643 3663 7
236.0357 7630.1 16
236.0716 11466.5 24
237.0431 19152.7 40
237.0549 1825.9 3
237.079 1287.3 2
238.0508 42201.2 88
239.0583 6506.5 13
240.0663 7418.1 15
242.082 4374.6 9
246.0563 4314.7 9
247.0641 4174.4 8
248.0716 1840.6 3
249.0431 7546.5 15
249.0552 1330.7 2
249.0789 1171.9 2
250.0509 32501 68
251.0584 8971.9 18
252.0666 16174.5 33
253.0378 4765.9 9
254.0457 54013.8 113
254.0822 3521.6 7
255.0535 5188.3 10
258.0554 3561.2 7
260.0719 1386.1 2
262.0509 5570 11
263.0586 1918 4
264.0668 4874.6 10
265.0747 1566.2 3
266.0454 1341.3 2
267.0524 1342.6 2
268.0613 4980.1 10
278.0822 1298.1 2
//
