ACCESSION: MSBNK-Eawag-EQ320508
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0ue9-1900000000-661b85ea2afa687f93a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
51.0228 C4H3+ 1 51.0229 -2.48
52.0181 C3H2N+ 1 52.0182 -0.68
52.0306 C4H4+ 1 52.0308 -2.34
53.0022 C3HO+ 1 53.0022 -0.59
53.0385 C4H5+ 1 53.0386 -0.69
54.0338 C3H4N+ 1 54.0338 -1.21
55.0178 C3H3O+ 1 55.0178 -0.75
55.0416 C3H5N+ 1 55.0417 -0.74
56.0494 C3H6N+ 1 56.0495 -0.99
58.0651 C3H8N+ 1 58.0651 -0.96
62.015 C5H2+ 1 62.0151 -1.96
63.0228 C5H3+ 1 63.0229 -1.85
64.0307 C5H4+ 1 64.0308 -1.12
65.0385 C5H5+ 1 65.0386 -1.02
66.0338 C4H4N+ 1 66.0338 -0.99
66.0463 C5H6+ 1 66.0464 -1.54
67.0178 C4H3O+ 1 67.0178 -0.76
67.0416 C4H5N+ 1 67.0417 -0.9
67.0542 C5H7+ 1 67.0542 -0.99
68.0131 C3H2NO+ 1 68.0131 -0.44
68.0494 C4H6N+ 1 68.0495 -0.96
68.997 C3HO2+ 1 68.9971 -1.1
70.0651 C4H8N+ 1 70.0651 -0.65
71.0127 C3H3O2+ 1 71.0128 -1.35
72.0443 C3H6NO+ 1 72.0444 -1.11
74.015 C6H2+ 1 74.0151 -1.91
75.0228 C6H3+ 1 75.0229 -1.55
76.0306 C6H4+ 1 76.0308 -1.6
77.0021 C5HO+ 1 77.0022 -1.7
77.0384 C6H5+ 1 77.0386 -2.03
78.0338 C5H4N+ 1 78.0338 -0.84
78.0463 C6H6+ 1 78.0464 -1.17
79.0177 C5H3O+ 1 79.0178 -1.53
79.0416 C5H5N+ 1 79.0417 -0.26
79.0541 C6H7+ 1 79.0542 -1.6
80.013 C4H2NO+ 1 80.0131 -1.38
80.0494 C5H6N+ 1 80.0495 -1.32
81.0335 C5H5O+ 1 81.0335 -0.14
81.0571 C5H7N+ 1 81.0573 -1.86
82.065 C5H8N+ 1 82.0651 -1.04
83.0365 C4H5NO+ 1 83.0366 -0.79
84.0443 C4H6NO+ 1 84.0444 -1.31
84.0807 C5H10N+ 1 84.0808 -0.9
87.0228 C7H3+ 1 87.0229 -1.22
88.0307 C7H4+ 1 88.0308 -0.24
89.0385 C7H5+ 1 89.0386 -1.08
90.0338 C6H4N+ 1 90.0338 -0.06
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.73
92.0257 C6H4O+ 1 92.0257 -0.07
92.0494 C6H6N+ 1 92.0495 -1.04
93.0335 C6H5O+ 1 93.0335 0.2
93.0572 C6H7N+ 1 93.0573 -0.76
94.0412 C6H6O+ 1 94.0413 -1.13
94.065 C6H8N+ 1 94.0651 -0.8
95.0491 C6H7O+ 1 95.0491 -0.75
96.0443 C5H6NO+ 1 96.0444 -0.63
98.0599 C5H8NO+ 1 98.06 -1.33
101.0384 C8H5+ 1 101.0386 -1.45
102.0463 C8H6+ 1 102.0464 -0.8
103.0541 C8H7+ 1 103.0542 -0.94
104.0494 C7H6N+ 1 104.0495 -1.11
104.0619 C8H8+ 1 104.0621 -1.36
105.0334 C7H5O+ 1 105.0335 -0.68
105.0447 C6H5N2+ 1 105.0447 -0.71
105.0572 C7H7N+ 1 105.0573 -0.96
105.0697 C8H9+ 1 105.0699 -1.68
106.0413 C7H6O+ 1 106.0413 -0.25
106.065 C7H8N+ 1 106.0651 -1.37
107.0491 C7H7O+ 1 107.0491 -0.48
108.0442 C6H6NO+ 1 108.0444 -1.39
108.0806 C7H10N+ 1 108.0808 -2.09
110.0598 C6H8NO+ 1 110.06 -2
113.0385 C9H5+ 1 113.0386 -0.94
114.0338 C8H4N+ 1 114.0338 -0.49
114.0463 C9H6+ 1 114.0464 -0.98
115.0542 C9H7+ 1 115.0542 -0.67
116.0494 C8H6N+ 1 116.0495 -0.82
116.0619 C9H8+ 1 116.0621 -1.31
117.0572 C8H7N+ 1 117.0573 -1.12
117.0697 C9H9+ 1 117.0699 -1.42
118.0286 C7H4NO+ 1 118.0287 -1.36
118.0411 C8H6O+ 1 118.0413 -1.66
118.065 C8H8N+ 1 118.0651 -1.15
119.0366 C7H5NO+ 1 119.0366 0.71
119.049 C8H7O+ 1 119.0491 -0.85
120.0443 C7H6NO+ 1 120.0444 -0.92
120.0807 C8H10N+ 1 120.0808 -0.63
121.0285 C7H5O2+ 1 121.0284 0.37
121.052 C7H7NO+ 1 121.0522 -1.7
122.0599 C7H8NO+ 1 122.06 -1.15
125.0385 C10H5+ 1 125.0386 -0.69
126.0463 C10H6+ 1 126.0464 -0.57
127.0541 C10H7+ 1 127.0542 -1.08
128.0494 C9H6N+ 1 128.0495 -0.67
128.0619 C10H8+ 1 128.0621 -0.79
129.0333 C9H5O+ 1 129.0335 -1.25
129.0445 C8H5N2+ 1 129.0447 -1.43
129.0571 C9H7N+ 1 129.0573 -1.55
129.0697 C10H9+ 1 129.0699 -1.14
130.0651 C9H8N+ 1 130.0651 -0.58
131.0491 C9H7O+ 1 131.0491 -0.62
131.0728 C9H9N+ 1 131.073 -0.77
132.0442 C8H6NO+ 1 132.0444 -1.52
132.0569 C9H8O+ 1 132.057 -0.58
132.0806 C9H10N+ 1 132.0808 -0.95
133.0521 C8H7NO+ 1 133.0522 -1.24
133.0646 C9H9O+ 1 133.0648 -1.14
134.0599 C8H8NO+ 1 134.06 -1.2
136.0756 C8H10NO+ 1 136.0757 -0.44
137.0384 C11H5+ 1 137.0386 -1.43
138.0462 C11H6+ 1 138.0464 -1.75
139.0541 C11H7+ 1 139.0542 -0.84
140.0493 C10H6N+ 1 140.0495 -0.97
140.0618 C11H8+ 1 140.0621 -2.08
141.0573 C10H7N+ 1 141.0573 0.21
141.0697 C11H9+ 1 141.0699 -1.18
142.0413 C10H6O+ 1 142.0413 0.1
142.065 C10H8N+ 1 142.0651 -0.6
143.049 C10H7O+ 1 143.0491 -0.64
143.0728 C10H9N+ 1 143.073 -0.98
144.0443 C9H6NO+ 1 144.0444 -0.9
144.0564 C10H8O+ 1 144.057 -3.65
144.0806 C10H10N+ 1 144.0808 -1.36
145.0525 C9H7NO+ 1 145.0522 1.89
145.0647 C10H9O+ 1 145.0648 -0.77
146.0599 C9H8NO+ 1 146.06 -1.03
147.0439 C9H7O2+ 1 147.0441 -0.79
147.068 C9H9NO+ 1 147.0679 0.78
148.0393 C8H6NO2+ 1 148.0393 0.1
148.0753 C9H10NO+ 1 148.0757 -2.64
149.0383 C12H5+ 1 149.0386 -1.86
150.0462 C12H6+ 1 150.0464 -1.14
151.0541 C12H7+ 1 151.0542 -0.71
152.0619 C12H8+ 1 152.0621 -0.87
153.0573 C11H7N+ 1 153.0573 -0.27
153.0697 C12H9+ 1 153.0699 -0.89
154.065 C11H8N+ 1 154.0651 -0.95
155.0494 C11H7O+ 1 155.0491 1.35
155.0602 C10H7N2+ 1 155.0604 -1.32
155.0728 C11H9N+ 1 155.073 -1.04
156.0441 C10H6NO+ 1 156.0444 -1.92
156.0567 C11H8O+ 1 156.057 -1.83
156.0806 C11H10N+ 1 156.0808 -0.87
157.0523 C10H7NO+ 1 157.0522 0.28
157.0647 C11H9O+ 1 157.0648 -0.52
158.0361 C10H6O2+ 1 158.0362 -0.57
158.0599 C10H8NO+ 1 158.06 -0.95
159.0443 C10H7O2+ 1 159.0441 1.22
159.0677 C10H9NO+ 1 159.0679 -1.1
160.0387 C9H6NO2+ 1 160.0393 -3.78
160.0517 C10H8O2+ 1 160.0519 -1.32
160.0757 C10H10NO+ 1 160.0757 0.12
161.0381 C13H5+ 1 161.0386 -3.02
161.0595 C10H9O2+ 1 161.0597 -1.09
162.0464 C13H6+ 1 162.0464 0.24
162.0548 C9H8NO2+ 1 162.055 -1.14
163.054 C13H7+ 1 163.0542 -1.08
164.0493 C12H6N+ 1 164.0495 -1.38
164.0617 C13H8+ 1 164.0621 -1.96
165.0573 C12H7N+ 1 165.0573 0.12
165.0697 C13H9+ 1 165.0699 -0.83
166.065 C12H8N+ 1 166.0651 -0.76
167.0491 C12H7O+ 1 167.0491 -0.31
167.0728 C12H9N+ 1 167.073 -0.72
168.0568 C12H8O+ 1 168.057 -1.11
168.0807 C12H10N+ 1 168.0808 -0.39
169.0522 C11H7NO+ 1 169.0522 -0.09
169.0646 C12H9O+ 1 169.0648 -1.07
170.0599 C11H8NO+ 1 170.06 -1
170.0962 C12H12N+ 1 170.0964 -1.27
171.0439 C11H7O2+ 1 171.0441 -1.03
171.0678 C11H9NO+ 1 171.0679 -0.21
172.039 C10H6NO2+ 1 172.0393 -1.6
172.0755 C11H10NO+ 1 172.0757 -0.87
173.0466 C10H7NO2+ 1 173.0471 -3.24
174.0548 C10H8NO2+ 1 174.055 -0.78
176.0619 C14H8+ 1 176.0621 -0.92
177.0572 C13H7N+ 1 177.0573 -0.85
177.0696 C14H9+ 1 177.0699 -1.39
178.0651 C13H8N+ 1 178.0651 -0.2
178.0772 C14H10+ 1 178.0777 -2.65
179.0488 C13H7O+ 1 179.0491 -2.19
179.0603 C12H7N2+ 1 179.0604 -0.58
179.0724 C13H9N+ 1 179.073 -2.91
180.0564 C13H8O+ 2 180.057 -3.09
180.0806 C13H10N+ 1 180.0808 -0.92
181.0521 C12H7NO+ 1 181.0522 -0.8
181.0646 C13H9O+ 1 181.0648 -1.28
181.0881 C13H11N+ 1 181.0886 -2.93
182.0599 C12H8NO+ 1 182.06 -0.66
182.0962 C13H12N+ 1 182.0964 -0.97
183.0443 C12H7O2+ 1 183.0441 1.17
183.0677 C12H9NO+ 1 183.0679 -0.74
184.0517 C12H8O2+ 1 184.0519 -0.77
184.0756 C12H10NO+ 1 184.0757 -0.6
185.0469 C11H7NO2+ 1 185.0471 -1.13
185.0592 C12H9O2+ 2 185.0597 -2.84
186.0547 C11H8NO2+ 1 186.055 -1.16
187.0542 C15H7+ 1 187.0542 -0.04
188.0494 C14H6N+ 1 188.0495 -0.56
189.0565 C14H7N+ 1 189.0573 -4.39
189.0695 C15H9+ 1 189.0699 -1.83
190.0649 C14H8N+ 1 190.0651 -1.13
191.0728 C14H9N+ 1 191.073 -0.63
192.0568 C14H8O+ 1 192.057 -0.66
192.0804 C14H10N+ 1 192.0808 -1.9
193.0523 C13H7NO+ 1 193.0522 0.65
193.0651 C14H9O+ 1 193.0648 1.34
193.0887 C14H11N+ 1 193.0886 0.36
194.0598 C13H8NO+ 1 194.06 -1.24
194.0967 C14H12N+ 1 194.0964 1.31
195.0555 C12H7N2O+ 1 195.0553 0.93
195.0676 C13H9NO+ 1 195.0679 -1.46
196.0517 C13H8O2+ 1 196.0519 -0.87
196.0755 C13H10NO+ 1 196.0757 -0.82
197.0596 C13H9O2+ 1 197.0597 -0.74
197.0831 C13H11NO+ 1 197.0835 -2.16
198.0549 C12H8NO2+ 1 198.055 -0.48
198.0913 C13H12NO+ 1 198.0913 -0.15
199.0627 C12H9NO2+ 1 199.0628 -0.6
200.0342 C11H6NO3+ 1 200.0342 -0.15
200.0706 C12H10NO2+ 1 200.0706 0.18
201.0571 C15H7N+ 1 201.0573 -0.9
202.0506 C11H8NO3+ 1 202.0499 3.66
202.0649 C15H8N+ 1 202.0651 -1.22
203.0726 C15H9N+ 1 203.073 -1.58
204.0559 C13H6N3+ 1 204.0556 1.16
204.081 C15H10N+ 1 204.0808 0.9
205.0646 C15H9O+ 1 205.0648 -0.88
205.0883 C15H11N+ 1 205.0886 -1.66
206.0601 C14H8NO+ 1 206.06 0.1
207.0674 C14H9NO+ 1 207.0679 -2.3
208.0756 C14H10NO+ 1 208.0757 -0.58
209.0596 C14H9O2+ 1 209.0597 -0.41
209.0833 C14H11NO+ 1 209.0835 -0.84
210.055 C13H8NO2+ 1 210.055 0.31
210.0915 C14H12NO+ 1 210.0913 0.71
211.0628 C13H9NO2+ 1 211.0628 0.1
212.0707 C13H10NO2+ 1 212.0706 0.5
214.065 C16H8N+ 1 214.0651 -0.59
216.0811 C16H10N+ 1 216.0808 1.45
218.0448 C11H8NO4+ 1 218.0448 0.16
220.0753 C15H10NO+ 1 220.0757 -1.64
222.0549 C14H8NO2+ 1 222.055 -0.11
222.0915 C15H12NO+ 1 222.0913 0.63
224.0706 C14H10NO2+ 1 224.0706 -0.16
236.0706 C15H10NO2+ 1 236.0706 -0.15
246.0539 C16H8NO2+ 1 246.055 -4.08
248.0697 C16H10NO2+ 1 248.0706 -3.45
268.0595 C15H10NO4+ 1 268.0604 -3.6
PK$NUM_PEAK: 252
PK$PEAK: m/z int. rel.int.
50.015 158184.7 21
51.0228 103287.3 14
52.0181 287770 39
52.0306 33818.8 4
53.0022 278023.8 38
53.0385 369480.5 50
54.0338 87070.1 11
55.0178 251559 34
55.0416 151530.8 20
56.0494 57100.3 7
58.0651 410511.7 56
62.015 32973 4
63.0228 355433.3 48
64.0307 11806.6 1
65.0385 652314.5 89
66.0338 64484.3 8
66.0463 66324.8 9
67.0178 16006.6 2
67.0416 81906.5 11
67.0542 43406.3 5
68.0131 12049.1 1
68.0494 153903 21
68.997 386076.2 53
70.0651 103516.9 14
71.0127 12277.9 1
72.0443 20687.1 2
74.015 47609.5 6
75.0228 163070.8 22
76.0306 297950.8 40
77.0021 44203.7 6
77.0384 343514.1 47
78.0338 71132.2 9
78.0463 871582.6 119
79.0177 46326.6 6
79.0416 42281.2 5
79.0541 184873.2 25
80.013 672924.4 92
80.0494 128010.7 17
81.0335 85735.2 11
81.0571 18340.3 2
82.065 59523.4 8
83.0365 47874.2 6
84.0443 12525.2 1
84.0807 34857.6 4
87.0228 44350.9 6
88.0307 43353.6 5
89.0385 1815621.2 249
90.0338 49774 6
90.0464 192165.7 26
91.0542 842556.6 115
92.0257 17680.3 2
92.0494 110156.7 15
93.0335 13717.6 1
93.0572 57008.9 7
94.0412 50947.7 7
94.065 61771.9 8
95.0491 1116874 153
96.0443 144335.5 19
98.0599 66381.6 9
101.0384 74889.8 10
102.0463 5094290 700
103.0541 2926882.8 402
104.0494 626132.9 86
104.0619 515391.7 70
105.0334 92556.2 12
105.0447 621510.3 85
105.0572 606062.6 83
105.0697 70125 9
106.0413 14917.6 2
106.065 121494.6 16
107.0491 164681.8 22
108.0442 11816.5 1
108.0806 13597.1 1
110.0598 17784.6 2
113.0385 217505.3 29
114.0338 10978.9 1
114.0463 105599.1 14
115.0542 3321749 456
116.0494 772584.1 106
116.0619 199028.1 27
117.0572 578616.9 79
117.0697 86959.2 11
118.0286 56630.8 7
118.0411 83059.7 11
118.065 211028.9 29
119.0366 8612.1 1
119.049 94398.1 12
120.0443 69586 9
120.0807 15811.1 2
121.0285 18340.3 2
121.052 16970 2
122.0599 13349.7 1
125.0385 43494.6 5
126.0463 254287.7 34
127.0541 410182.5 56
128.0494 412261.6 56
128.0619 1708488.4 234
129.0333 64308.9 8
129.0445 127698 17
129.0571 116281.2 15
129.0697 455608.5 62
130.0651 7263114 999
131.0491 658043.9 90
131.0728 1699267 233
132.0442 79968.8 10
132.0569 181500.3 24
132.0806 48214.8 6
133.0521 175579.7 24
133.0646 15048.5 2
134.0599 351853.8 48
136.0756 33680.2 4
137.0384 20830.8 2
138.0462 91944.2 12
139.0541 2678147 368
140.0493 797074.7 109
140.0618 242806.7 33
141.0573 220705.7 30
141.0697 756938.5 104
142.0413 38045.2 5
142.065 231874.2 31
143.049 81168.7 11
143.0728 116206 15
144.0443 107686.7 14
144.0564 144635.5 19
144.0806 122740.8 16
145.0525 33672.9 4
145.0647 385093.6 52
146.0599 294674 40
147.0439 177980.5 24
147.068 9449.7 1
148.0393 13067.5 1
148.0753 19871.3 2
149.0383 20587.2 2
150.0462 273163.5 37
151.0541 152071 20
152.0619 2250976.5 309
153.0573 233873.8 32
153.0697 527133.8 72
154.065 961450 132
155.0494 203873.6 28
155.0602 609323.7 83
155.0728 206309.5 28
156.0441 57380.3 7
156.0567 66813.7 9
156.0806 208018 28
157.0523 68786 9
157.0647 282219.4 38
158.0361 20057.6 2
158.0599 210035.8 28
159.0443 12175.1 1
159.0677 49817.8 6
160.0387 13891.9 1
160.0517 39298.8 5
160.0757 91726.4 12
161.0381 9131.5 1
161.0595 10460.9 1
162.0464 13972.3 1
162.0548 11239.7 1
163.054 440542.2 60
164.0493 124036.8 17
164.0617 177082.3 24
165.0573 76547.2 10
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//
