ACCESSION: MSBNK-Eawag-EQ320503
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 229.5995
MS$FOCUSED_ION: PRECURSOR_M/Z 458.1922
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$SPLASH: splash10-0uei-1149100000-2ea03125f37fabe56999
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.35
58.0651 C3H8N+ 1 58.0651 -0.61
70.0651 C4H8N+ 1 70.0651 -0.37
72.0443 C3H6NO+ 1 72.0444 -1.25
74.0599 C3H8NO+ 1 74.06 -2.03
82.0649 C5H8N+ 1 82.0651 -2.87
84.0443 C4H6NO+ 1 84.0444 -0.48
84.0807 C5H10N+ 1 84.0808 -0.78
86.0599 C4H8NO+ 1 86.06 -1.75
95.0492 C6H7O+ 1 95.0491 0.41
96.0807 C6H10N+ 1 96.0808 -0.27
98.06 C5H8NO+ 1 98.06 -0.61
100.0757 C5H10NO+ 1 100.0757 0.1
108.0442 C6H6NO+ 1 108.0444 -1.76
108.0804 C7H10N+ 1 108.0808 -3.38
110.06 C6H8NO+ 1 110.06 -0.37
121.028 C7H5O2+ 1 121.0284 -3.02
123.0438 C7H7O2+ 1 123.0441 -1.84
124.0393 C6H6NO2+ 1 124.0393 -0.2
124.0756 C7H10NO+ 1 124.0757 -0.65
125.047 C6H7NO2+ 1 125.0471 -0.88
126.0549 C6H8NO2+ 1 126.055 -0.44
136.0756 C8H10NO+ 1 136.0757 -0.88
137.0833 C8H11NO+ 1 137.0835 -1.43
139.0263 C6H5NO3+ 1 139.0264 -0.68
142.0499 C6H8NO3+ 1 142.0499 0.5
148.0754 C9H10NO+ 1 148.0757 -2.1
149.0233 C8H5O3+ 1 149.0233 -0.34
150.0549 C8H8NO2+ 1 150.055 -0.63
150.0913 C9H12NO+ 1 150.0913 -0.4
151.039 C8H7O3+ 1 151.039 0.2
152.0343 C7H6NO3+ 1 152.0342 0.86
152.0704 C8H10NO2+ 1 152.0706 -1.08
154.0498 C7H8NO3+ 1 154.0499 -0.71
164.0705 C9H10NO2+ 1 164.0706 -0.88
165.018 C8H5O4+ 1 165.0182 -1.12
165.0783 C9H11NO2+ 1 165.0784 -1.03
166.0862 C9H12NO2+ 1 166.0863 -0.63
167.0339 C8H7O4+ 1 167.0339 -0.15
172.0603 C7H10NO4+ 1 172.0604 -0.78
176.0706 C10H10NO2+ 1 176.0706 -0.09
177.018 C9H5O4+ 1 177.0182 -1.33
178.0861 C10H12NO2+ 1 178.0863 -0.98
180.0653 C9H10NO3+ 1 180.0655 -1.22
186.0912 C12H12NO+ 1 186.0913 -0.97
187.0624 C11H9NO2+ 1 187.0628 -1.87
188.0702 C11H10NO2+ 1 188.0706 -1.94
188.1066 C12H14NO+ 1 188.107 -2.13
189.0782 C11H11NO2+ 1 189.0784 -1.43
190.0865 C11H12NO2+ 1 190.0863 1.34
192.0653 C10H10NO3+ 1 192.0655 -0.88
193.0737 C10H11NO3+ 1 193.0733 2
194.081 C10H12NO3+ 1 194.0812 -0.98
201.0784 C12H11NO2+ 1 201.0784 -0.25
202.05 C11H8NO3+ 1 202.0499 0.79
202.0862 C12H12NO2+ 1 202.0863 -0.47
203.0336 C11H7O4+ 1 203.0339 -1.21
203.0939 C12H13NO2+ 1 203.0941 -1.13
204.102 C12H14NO2+ 1 204.1019 0.32
210.076 C10H12NO4+ 1 210.0761 -0.4
213.0781 C13H11NO2+ 1 213.0784 -1.5
214.0866 C13H12NO2+ 1 214.0863 1.52
214.1228 C14H16NO+ 1 214.1226 0.6
215.0576 C12H9NO3+ 1 215.0577 -0.44
216.0654 C12H10NO3+ 1 216.0655 -0.69
216.1019 C13H14NO2+ 1 216.1019 -0.21
217.0733 C12H11NO3+ 1 217.0733 -0.3
220.0605 C11H10NO4+ 1 220.0604 0.07
225.0774 C14H11NO2+ 1 225.0784 -4.44
226.0862 C14H12NO2+ 1 226.0863 -0.42
226.1224 C15H16NO+ 1 226.1226 -1.02
227.0938 C14H13NO2+ 1 227.0941 -1.15
228.0649 C13H10NO3+ 1 228.0655 -2.63
228.1016 C14H14NO2+ 1 228.1019 -1.47
229.073 C13H11NO3+ 1 229.0733 -1.46
230.0811 C13H12NO3+ 1 230.0812 -0.43
231.0887 C13H13NO3+ 1 231.089 -1.36
232.0967 C13H14NO3+ 1 232.0968 -0.65
233.0685 C12H11NO4+ 1 233.0683 1.12
236.1072 C16H14NO+ 1 236.107 0.76
237.0783 C15H11NO2+ 1 237.0784 -0.55
238.0865 C15H12NO2+ 1 238.0863 1.24
238.1225 C16H16NO+ 1 238.1226 -0.59
239.0937 C15H13NO2+ 1 239.0941 -1.51
240.1018 C15H14NO2+ 1 240.1019 -0.48
241.1091 C15H15NO2+ 1 241.1097 -2.41
242.0815 C14H12NO3+ 1 242.0812 1.49
242.1174 C15H16NO2+ 1 242.1176 -0.43
243.0892 C14H13NO3+ 1 243.089 1.01
243.125 C15H17NO2+ 1 243.1254 -1.77
244.0968 C14H14NO3+ 1 244.0968 0.08
244.1333 C15H18NO2+ 1 244.1332 0.39
250.0852 C16H12NO2+ 1 250.0863 -4.22
251.0941 C16H13NO2+ 1 251.0941 -0.12
252.1014 C16H14NO2+ 1 252.1019 -1.92
253.0729 C15H11NO3+ 1 253.0733 -1.64
253.1098 C16H15NO2+ 1 253.1097 0.39
254.081 C15H12NO3+ 1 254.0812 -0.83
254.1172 C16H16NO2+ 1 254.1176 -1.28
255.0888 C15H13NO3+ 1 255.089 -0.84
256.097 C15H14NO3+ 1 256.0968 0.66
257.1042 C15H15NO3+ 1 257.1046 -1.65
258.1125 C15H16NO3+ 1 258.1125 0.19
263.0938 C17H13NO2+ 1 263.0941 -0.95
264.1018 C17H14NO2+ 1 264.1019 -0.44
265.0728 C16H11NO3+ 1 265.0733 -2.17
265.1098 C17H15NO2+ 1 265.1097 0.11
266.1175 C17H16NO2+ 1 266.1176 -0.4
267.0888 C16H13NO3+ 1 267.089 -0.84
268.0596 C15H10NO4+ 1 268.0604 -3
268.0967 C16H14NO3+ 1 268.0968 -0.3
269.0682 C15H11NO4+ 1 269.0683 -0.11
269.1045 C16H15NO3+ 1 269.1046 -0.46
270.1123 C16H16NO3+ 1 270.1125 -0.63
271.0838 C15H13NO4+ 1 271.0839 -0.29
272.128 C16H18NO3+ 1 272.1281 -0.48
273.0997 C15H15NO4+ 1 273.0996 0.66
278.1175 C18H16NO2+ 1 278.1176 -0.16
279.0884 C17H13NO3+ 1 279.089 -2.13
280.0966 C17H14NO3+ 1 280.0968 -0.64
280.1334 C18H18NO2+ 1 280.1332 0.84
281.0688 C16H11NO4+ 1 281.0683 1.96
281.1048 C17H15NO3+ 1 281.1046 0.62
282.076 C16H12NO4+ 1 282.0761 -0.16
282.1123 C17H16NO3+ 1 282.1125 -0.71
283.0838 C16H13NO4+ 1 283.0839 -0.53
284.0919 C16H14NO4+ 1 284.0917 0.41
284.128 C17H18NO3+ 1 284.1281 -0.56
285.0995 C16H15NO4+ 1 285.0996 -0.28
286.1068 C16H16NO4+ 1 286.1074 -2.11
288.1229 C16H18NO4+ 1 288.123 -0.57
291.0886 C18H13NO3+ 1 291.089 -1.36
292.0967 C18H14NO3+ 1 292.0968 -0.55
293.1041 C18H15NO3+ 1 293.1046 -1.82
294.076 C17H12NO4+ 1 294.0761 -0.18
294.112 C18H16NO3+ 1 294.1125 -1.46
295.0838 C17H13NO4+ 1 295.0839 -0.4
296.0923 C17H14NO4+ 1 296.0917 1.81
296.1279 C18H18NO3+ 1 296.1281 -0.57
297.0994 C17H15NO4+ 1 297.0996 -0.7
298.1073 C17H16NO4+ 1 298.1074 -0.42
299.1755 C18H23N2O2+ 1 299.1754 0.22
300.1229 C17H18NO4+ 1 300.123 -0.48
304.0964 C19H14NO3+ 1 304.0968 -1.48
306.1121 C19H16NO3+ 1 306.1125 -1.34
306.1363 C19H18N2O2+ 1 306.1363 0.17
307.0836 C18H13NO4+ 1 307.0839 -0.84
308.0693 C21H10NO2+ 2 308.0706 -4.11
308.0913 C18H14NO4+ 1 308.0917 -1.25
308.1283 C19H18NO3+ 1 308.1281 0.49
308.1526 C19H20N2O2+ 1 308.1519 2.27
309.0995 C18H15NO4+ 1 309.0996 -0.29
310.1065 C18H16NO4+ 1 310.1074 -2.88
311.1148 C18H17NO4+ 1 311.1152 -1.44
311.1751 C19H23N2O2+ 1 311.1754 -1.01
312.1228 C18H18NO4+ 1 312.123 -0.78
312.146 C18H20N2O3+ 1 312.1468 -2.86
313.0942 C17H15NO5+ 1 313.0945 -0.81
316.1179 C17H18NO5+ 1 316.1179 -0.12
319.0836 C19H13NO4+ 1 319.0839 -0.91
320.0554 C18H10NO5+ 1 320.0553 0.22
320.0915 C19H14NO4+ 1 320.0917 -0.67
321.0987 C19H15NO4+ 1 321.0996 -2.8
321.159 C20H21N2O2+ 1 321.1598 -2.35
322.0709 C18H12NO5+ 1 322.071 -0.31
322.1074 C19H16NO4+ 1 322.1074 0.02
324.1229 C19H18NO4+ 1 324.123 -0.32
325.0943 C18H15NO5+ 1 325.0945 -0.41
327.1703 C19H23N2O3+ 1 327.1703 -0.06
328.1179 C18H18NO5+ 1 328.1179 -0.06
334.1072 C20H16NO4+ 1 334.1074 -0.46
334.1305 C20H18N2O3+ 1 334.1312 -2.11
335.0786 C19H13NO5+ 1 335.0788 -0.73
336.0866 C19H14NO5+ 1 336.0866 -0.03
336.1465 C20H20N2O3+ 1 336.1468 -0.9
337.0944 C19H15NO5+ 1 337.0945 -0.34
339.1702 C20H23N2O3+ 1 339.1703 -0.35
340.1178 C19H18NO5+ 1 340.1179 -0.53
345.1802 C19H25N2O4+ 1 345.1809 -2.1
347.0785 C20H13NO5+ 1 347.0788 -0.99
347.1009 C20H15N2O4+ 2 347.1026 -4.97
350.0663 C19H12NO6+ 1 350.0659 1.22
350.1022 C20H16NO5+ 1 350.1023 -0.37
351.0733 C19H13NO6+ 1 351.0737 -1.16
352.1179 C20H18NO5+ 1 352.1179 -0.08
353.0893 C19H15NO6+ 1 353.0894 -0.34
355.1651 C20H23N2O4+ 1 355.1652 -0.43
358.1283 C19H20NO6+ 1 358.1285 -0.57
362.1262 C21H18N2O4+ 1 362.1261 0.2
363.0735 C20H13NO6+ 1 363.0737 -0.71
365.0894 C20H15NO6+ 1 365.0894 -0.02
366.0968 C20H16NO6+ 1 366.0972 -1.13
367.1652 C21H23N2O4+ 1 367.1652 -0.12
368.1129 C20H18NO6+ 1 368.1129 0.07
369.1809 C21H25N2O4+ 1 369.1809 -0.01
370.1286 C20H20NO6+ 1 370.1285 0.1
377.1493 C22H21N2O4+ 1 377.1496 -0.7
378.0972 C21H16NO6+ 1 378.0972 0.02
380.1126 C21H18NO6+ 1 380.1129 -0.67
380.1365 C21H20N2O5+ 1 380.1367 -0.46
381.0841 C20H15NO7+ 1 381.0843 -0.43
393.108 C21H17N2O6+ 1 393.1081 -0.29
395.16 C22H23N2O5+ 1 395.1601 -0.38
396.1078 C21H18NO7+ 1 396.1078 0.11
397.1765 C22H25N2O5+ 1 397.1758 1.67
405.1443 C23H21N2O5+ 1 405.1445 -0.54
408.1315 C22H20N2O6+ 1 408.1316 -0.14
413.1705 C22H25N2O6+ 1 413.1707 -0.56
414.1178 C21H20NO8+ 3 414.1183 -1.36
423.1549 C23H23N2O6+ 1 423.1551 -0.36
441.1656 C23H25N2O7+ 1 441.1656 -0.13
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
56.0494 16360.5 1
58.0651 907624.3 83
70.0651 69600.8 6
72.0443 102989.6 9
74.0599 14177.1 1
82.0649 12862.5 1
84.0443 124959.3 11
84.0807 910354.2 83
86.0599 45253.3 4
95.0492 17370.3 1
96.0807 12780.1 1
98.06 2489765 228
100.0757 18895 1
108.0442 13927.7 1
108.0804 12367.7 1
110.06 18091.1 1
121.028 17828.9 1
123.0438 35198.7 3
124.0393 70601.4 6
124.0756 85498.5 7
125.047 17476.6 1
126.0549 1173909.6 107
136.0756 66866.8 6
137.0833 48250.1 4
139.0263 14460.7 1
142.0499 13585.4 1
148.0754 21612.9 1
149.0233 77449.7 7
150.0549 14884.2 1
150.0913 88966.5 8
151.039 54579.8 4
152.0343 53835.9 4
152.0704 62157 5
154.0498 2596364 237
164.0705 182339.7 16
165.018 20503.7 1
165.0783 105776.9 9
166.0862 307831.5 28
167.0339 58429.9 5
172.0603 71763.5 6
176.0706 57359.6 5
177.018 181173.6 16
178.0861 129637.8 11
180.0653 44821.3 4
186.0912 16675.6 1
187.0624 151102.1 13
188.0702 91833.3 8
188.1066 31630.7 2
189.0782 272277.8 24
190.0865 18207.4 1
192.0653 521382.8 47
193.0737 14513.4 1
194.081 132190 12
201.0784 55592.9 5
202.05 41372.8 3
202.0862 173285.4 15
203.0336 12695.1 1
203.0939 99668.4 9
204.102 238977.9 21
210.076 211081.9 19
213.0781 10978 1
214.0866 35441.4 3
214.1228 50586.6 4
215.0576 1926495.8 176
216.0654 60794.3 5
216.1019 147478.1 13
217.0733 359676.4 32
220.0605 307569.1 28
225.0774 11722.6 1
226.0862 68239.6 6
226.1224 98932.3 9
227.0938 148219 13
228.0649 11354.2 1
228.1016 13349.7 1
229.073 60754.5 5
230.0811 1744469.9 159
231.0887 18335.7 1
232.0967 216534.4 19
233.0685 69569.3 6
236.1072 11230.9 1
237.0783 42736.4 3
238.0865 37125.3 3
238.1225 15167.9 1
239.0937 95510.3 8
240.1018 35762.4 3
241.1091 35345.7 3
242.0815 35495.6 3
242.1174 623482.7 57
243.0892 42228.6 3
243.125 14315.2 1
244.0968 73948.3 6
244.1333 60338.4 5
250.0852 12872 1
251.0941 16508.7 1
252.1014 111282.5 10
253.0729 35010.2 3
253.1098 21610.9 1
254.081 37334.1 3
254.1172 123149.6 11
255.0888 106707.1 9
256.097 65867.6 6
257.1042 189598.8 17
258.1125 18948.7 1
263.0938 16760.4 1
264.1018 34156.2 3
265.0728 18618.7 1
265.1098 48166.3 4
266.1175 36962 3
267.0888 338321.5 30
268.0596 51494 4
268.0967 54375.4 4
269.0682 88223.6 8
269.1045 138994.8 12
270.1123 306015.5 28
271.0838 51969.1 4
272.128 299383.7 27
273.0997 36337.1 3
278.1175 50928.2 4
279.0884 118284.7 10
280.0966 88167.9 8
280.1334 58918.2 5
281.0688 77248.5 7
281.1048 174577.7 15
282.076 50494.2 4
282.1123 340031.8 31
283.0838 6580151 602
284.0919 73240 6
284.128 36617.5 3
285.0995 454984.8 41
286.1068 38610.8 3
288.1229 684093.5 62
291.0886 126764.9 11
292.0967 43651.7 3
293.1041 94893.6 8
294.076 56864.1 5
294.112 143431.2 13
295.0838 224723.7 20
296.0923 60415.7 5
296.1279 307521.3 28
297.0994 250920.7 22
298.1073 2588471.8 237
299.1755 96484.9 8
300.1229 1728653.1 158
304.0964 34555.2 3
306.1121 169921 15
306.1363 15141.4 1
307.0836 466773.8 42
308.0693 13468.4 1
308.0913 41676.8 3
308.1283 65191.3 5
308.1526 19454.4 1
309.0995 675553.1 61
310.1065 96726.4 8
311.1148 21444.9 1
311.1751 18018.7 1
312.1228 355121.2 32
312.146 58119.2 5
313.0942 105922.3 9
316.1179 167822.5 15
319.0836 204860.9 18
320.0554 35109.2 3
320.0915 87989.3 8
321.0987 16801.7 1
321.159 14732.6 1
322.0709 199101.3 18
322.1074 319415.3 29
324.1229 1434540.8 131
325.0943 548807.1 50
327.1703 136604.7 12
328.1179 182019.2 16
334.1072 149923.9 13
334.1305 49792.6 4
335.0786 441672.7 40
336.0866 63084.5 5
336.1465 47055.5 4
337.0944 10906830 999
339.1702 500763.9 45
340.1178 443964.3 40
345.1802 81732.4 7
347.0785 49994.3 4
347.1009 18892.6 1
350.0663 40163 3
350.1022 656699.5 60
351.0733 20344.6 1
352.1179 10488670 960
353.0893 2313345.5 211
355.1651 63392.4 5
358.1283 85401.6 7
362.1262 99766.9 9
363.0735 420534.7 38
365.0894 1384707.4 126
366.0968 91213.5 8
367.1652 1619546.4 148
368.1129 639388.7 58
369.1809 161120.7 14
370.1286 58931.8 5
377.1493 149051.1 13
378.0972 194245.8 17
380.1126 300989.8 27
380.1365 1042364.9 95
381.0841 378321.8 34
393.108 42625.7 3
395.16 1395025.9 127
396.1078 423864.4 38
397.1765 15102.3 1
405.1443 60087.3 5
408.1315 723373.4 66
413.1705 209888.3 19
414.1178 20971.9 1
423.1549 984933.6 90
441.1656 2837707.2 259
//
