MassBank Record: MSBNK-Keio_Univ-KO009052
ACCESSION: MSBNK-Keio_Univ-KO009052
RECORD_TITLE: Minocycline; LC-ESI-IT; MS3; m/z: 458/441; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M159
COMMENT: [MS2] KO009051
CH$NAME: Minocycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H27N3O7
CH$EXACT_MASS: 457.18490
CH$SMILES: CN(C)c(c4)c(C3)c(c(O)c4)C(=O)C(C32)=C(O)C(O)(C(=O)1)C(C2)C(N(C)C)C(O)=C(C(N)=O)1
CH$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: KEGG
C07225
CH$LINK: PUBCHEM 9434
CH$LINK: INCHIKEY
DYKFCLLONBREIL-KVUCHLLUSA-N
CH$LINK: COMPTOX
DTXSID1045033
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.80
MS$FOCUSED_ION: PRECURSOR_M/Z 458/441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0udi-0019100000-5328560b5e6327e52ad4
PK$NUM_PEAK: 296
PK$PEAK: m/z int. rel.int.
121.0 62.21 1
124.0 372.26 2
125.1 82.55 1
126.1 2717.28 12
127.0 26.38 1
128.1 57.42 1
129.1 20.83 1
130.1 126.13 1
131.2 296.98 1
133.0 175.97 1
134.1 59.63 1
135.1 247.15 1
137.1 306.56 1
138.0 79.29 1
139.0 832.98 4
140.0 213.18 1
143.1 29.84 1
144.0 233.14 1
145.9 49.46 1
147.1 66.34 1
148.1 498.40 2
149.1 492.66 2
150.1 1061.36 4
151.1 568.62 2
152.1 313.15 1
153.1 302.19 1
154.1 21766.20 92
155.0 54.67 1
156.1 3350.57 14
159.1 248.72 1
160.1 1027.20 4
161.1 633.75 3
162.1 19.79 1
163.0 112.09 1
164.1 1665.60 7
165.0 230.01 1
166.1 1426.44 6
167.0 308.32 1
168.4 15.33 1
170.0 2259.34 10
171.1 111.67 1
172.1 416.91 2
173.1 113.63 1
174.1 281.52 1
175.1 248.89 1
176.1 216.39 1
177.0 1766.26 7
178.1 1567.65 7
180.1 146.89 1
181.1 119.97 1
182.0 326.99 1
183.0 64.21 1
184.1 161.89 1
185.1 147.72 1
186.1 651.42 3
187.1 1838.35 8
188.0 689.85 3
189.1 2640.40 11
190.2 410.24 2
191.1 184.26 1
192.0 1342.56 6
192.9 69.42 1
194.1 897.77 4
196.1 49.84 1
197.1 144.09 1
198.1 193.76 1
199.0 500.07 2
200.3 188.48 1
201.1 1051.87 4
202.1 1714.42 7
203.1 798.60 3
204.1 1812.55 8
205.0 91.25 1
208.1 76.59 1
209.2 22.67 1
210.1 2029.63 9
211.1 416.99 2
212.0 170.68 1
213.1 649.05 3
214.0 708.68 3
215.0 6543.63 28
216.1 2502.27 11
217.1 1246.30 5
218.0 259.23 1
220.0 1331.69 6
223.1 164.05 1
223.9 93.22 1
225.2 485.25 2
226.1 1624.20 7
227.1 871.08 4
228.1 188.97 1
229.1 1501.95 6
230.1 15040.07 64
231.0 360.78 2
232.1 1440.85 6
233.0 428.70 2
234.0 219.05 1
236.1 450.96 2
237.1 174.22 1
238.1 604.05 3
239.1 704.43 3
240.1 1001.75 4
241.2 596.26 3
242.1 1732.25 7
243.1 491.24 2
244.2 1697.67 7
245.2 70.25 1
246.2 577.37 2
247.1 26.54 1
248.3 183.64 1
249.2 42.67 1
250.1 572.71 2
251.2 198.68 1
252.2 803.32 3
253.1 1232.17 5
254.1 1031.06 4
255.1 1271.26 5
256.2 1099.30 5
257.1 983.16 4
258.2 1409.50 6
260.2 327.48 1
262.2 442.90 2
263.1 536.13 2
264.1 631.46 3
265.1 535.54 2
266.1 531.71 2
267.1 853.23 4
268.2 3707.69 16
269.2 1023.24 4
270.1 1335.98 6
271.1 4766.79 20
272.2 5979.16 25
273.2 139.63 1
274.1 57.42 1
275.3 46.13 1
277.0 586.63 2
278.2 742.47 3
279.1 1112.18 5
280.2 1619.32 7
281.1 733.81 3
282.1 1524.28 6
283.1 19311.38 82
284.2 1586.37 7
285.3 1130.80 5
286.1 3986.51 17
287.3 504.16 2
288.2 1571.66 7
290.2 430.99 2
291.2 709.75 3
292.1 569.50 2
293.1 1479.55 6
294.2 2915.38 12
295.2 844.43 4
296.2 2165.60 9
297.1 1132.34 5
298.2 12204.66 52
299.2 593.97 3
300.2 7306.33 31
301.1 51.42 1
302.3 231.44 1
303.1 304.93 1
304.2 784.01 3
305.2 784.43 3
306.2 2190.12 9
307.2 2180.53 9
308.2 3095.34 13
309.2 4496.68 19
310.1 667.27 3
311.3 260.97 1
312.1 2492.09 11
313.1 682.14 3
314.2 382.41 2
315.2 195.09 1
316.2 794.77 3
317.2 604.75 3
318.3 656.38 3
319.2 2824.55 12
320.2 955.78 4
321.2 831.13 4
322.2 6960.78 29
323.2 2095.24 9
324.2 18472.56 78
325.2 4811.60 20
326.2 980.69 4
327.2 1214.65 5
328.2 9369.73 40
329.1 236.43 1
330.2 403.85 2
331.2 761.68 3
332.1 620.43 3
333.1 1457.20 6
334.2 4570.38 19
335.2 4164.61 18
336.1 1456.01 6
337.2 83392.17 353
338.2 867.91 4
339.3 4922.18 21
340.2 10708.41 45
341.1 814.35 3
342.2 665.72 3
343.4 23.17 1
344.1 218.31 1
345.2 1170.25 5
346.0 154.35 1
347.1 457.37 2
348.1 768.55 3
349.2 1283.97 5
350.1 12794.55 54
351.1 2873.26 12
352.1 235821.10 999
353.1 15421.27 65
354.1 608.00 3
355.2 7018.63 30
356.3 196.60 1
357.0 82.51 1
358.2 481.50 2
359.4 363.61 2
360.1 751.35 3
361.1 21.25 1
362.2 1720.93 7
363.1 9445.71 40
364.1 1971.61 8
365.1 4621.25 20
366.1 629.01 3
367.2 18331.06 78
368.1 20193.94 86
369.2 3043.02 13
370.1 5616.82 24
370.9 95.88 1
373.2 373.02 2
374.4 30.33 1
375.1 113.18 1
375.9 25.54 1
377.1 1832.47 8
378.1 11060.38 47
379.1 2228.59 9
380.1 25737.29 109
381.1 12849.34 54
382.2 322.90 1
383.1 675.68 3
384.1 168.84 1
385.2 1746.74 7
386.1 980.74 4
387.0 294.07 1
390.1 1456.32 6
391.1 1256.35 5
392.0 310.18 1
393.1 437.49 2
394.0 117.55 1
395.1 32199.28 136
396.1 57764.51 245
397.1 1531.73 6
398.1 2438.79 10
399.3 206.81 1
400.5 260.19 1
405.1 1172.08 5
408.1 23259.80 99
409.2 79.01 1
410.1 174.68 1
411.1 212.18 1
413.1 12321.16 52
414.1 2886.64 12
415.1 569.21 2
416.4 241.14 1
417.2 284.72 1
418.2 127.47 1
419.7 94.63 1
422.1 422.15 2
423.1 44016.93 186
423.8 282.94 1
424.4 81.92 1
426.1 1412.61 6
428.0 41.00 1
428.7 95.09 1
430.4 285.14 1
439.1 22.38 1
441.1 7281.99 31
441.8 414.07 2
443.0 214.52 1
459.1 4882.01 21
460.2 926.32 4
460.9 418.63 2
461.6 34.75 1
462.8 289.68 1
463.6 218.97 1
465.1 294.44 1
466.1 318.36 1
467.7 124.63 1
473.4 34.38 1
474.2 30.63 1
478.9 60.26 1
486.3 142.43 1
487.4 110.05 1
489.4 34.42 1
496.1 40.05 1
498.1 21.83 1
//
