ACCESSION: MSBNK-Eawag-EQ320509
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0udr-4900000000-098a637ebcf57aa77319
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.32
52.0182 C3H2N+ 1 52.0182 -0.3
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 -0.31
54.0338 C3H4N+ 1 54.0338 -0.47
55.0178 C3H3O+ 1 55.0178 -0.57
55.0416 C3H5N+ 1 55.0417 -0.56
56.0494 C3H6N+ 1 56.0495 -0.99
58.0651 C3H8N+ 1 58.0651 -0.79
62.015 C5H2+ 1 62.0151 -1.48
63.0229 C5H3+ 1 63.0229 -0.74
64.0181 C4H2N+ 1 64.0182 -1.02
64.0307 C5H4+ 1 64.0308 -0.34
65.0385 C5H5+ 1 65.0386 -0.72
66.0338 C4H4N+ 1 66.0338 0.07
66.0464 C5H6+ 1 66.0464 -0.33
67.0178 C4H3O+ 1 67.0178 -1.36
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -0.84
68.0131 C3H2NO+ 1 68.0131 -0.3
68.0494 C4H6N+ 1 68.0495 -0.82
68.997 C3HO2+ 1 68.9971 -0.95
70.0651 C4H8N+ 1 70.0651 -0.79
72.0444 C3H6NO+ 1 72.0444 -0.28
74.015 C6H2+ 1 74.0151 -1.24
75.0228 C6H3+ 1 75.0229 -1.15
76.0306 C6H4+ 1 76.0308 -1.47
77.0385 C6H5+ 1 77.0386 -1.51
78.0337 C5H4N+ 1 78.0338 -1.1
78.0463 C6H6+ 1 78.0464 -0.79
79.0177 C5H3O+ 1 79.0178 -1.53
79.0416 C5H5N+ 1 79.0417 -0.89
79.0542 C6H7+ 1 79.0542 -0.97
80.013 C4H2NO+ 1 80.0131 -1
80.0494 C5H6N+ 1 80.0495 -1.32
81.0335 C5H5O+ 1 81.0335 -0.39
81.0572 C5H7N+ 1 81.0573 -1.24
82.0652 C5H8N+ 1 82.0651 0.3
83.0365 C4H5NO+ 1 83.0366 -1.15
87.0229 C7H3+ 1 87.0229 -0.3
88.0307 C7H4+ 1 88.0308 -0.36
89.0385 C7H5+ 1 89.0386 -0.86
90.0339 C6H4N+ 1 90.0338 0.27
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.4
92.0256 C6H4O+ 1 92.0257 -0.28
92.0494 C6H6N+ 1 92.0495 -0.28
93.0333 C6H5O+ 1 93.0335 -1.84
93.0573 C6H7N+ 1 93.0573 -0.33
94.0412 C6H6O+ 1 94.0413 -1.45
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 -0.54
96.0443 C5H6NO+ 1 96.0444 -0.42
101.0385 C8H5+ 1 101.0386 -0.96
102.0464 C8H6+ 1 102.0464 -0.51
103.0542 C8H7+ 1 103.0542 -0.74
104.0494 C7H6N+ 1 104.0495 -0.82
104.062 C8H8+ 1 104.0621 -0.78
105.0447 C6H5N2+ 1 105.0447 -0.52
105.0572 C7H7N+ 1 105.0573 -0.86
106.0415 C7H6O+ 1 106.0413 1.54
106.065 C7H8N+ 1 106.0651 -1.09
107.049 C7H7O+ 1 107.0491 -1.51
113.0385 C9H5+ 1 113.0386 -0.94
114.0339 C8H4N+ 1 114.0338 0.57
114.0463 C9H6+ 1 114.0464 -0.72
115.0542 C9H7+ 1 115.0542 -0.49
116.0494 C8H6N+ 1 116.0495 -0.65
116.0619 C9H8+ 1 116.0621 -1.48
117.0572 C8H7N+ 1 117.0573 -1.03
118.0285 C7H4NO+ 1 118.0287 -1.95
118.0411 C8H6O+ 1 118.0413 -1.75
118.065 C8H8N+ 1 118.0651 -0.81
119.0366 C7H5NO+ 1 119.0366 0.21
119.0492 C8H7O+ 1 119.0491 0.33
120.0446 C7H6NO+ 1 120.0444 1.5
121.0288 C7H5O2+ 1 121.0284 2.84
121.0523 C7H7NO+ 1 121.0522 0.78
125.0385 C10H5+ 1 125.0386 -0.77
126.0463 C10H6+ 1 126.0464 -0.57
127.0542 C10H7+ 1 127.0542 -0.6
128.0494 C9H6N+ 1 128.0495 -0.67
128.062 C10H8+ 1 128.0621 -0.64
129.0335 C9H5O+ 1 129.0335 -0.09
129.0446 C8H5N2+ 1 129.0447 -0.97
129.0573 C9H7N+ 1 129.0573 0
129.0697 C10H9+ 1 129.0699 -1.45
130.0651 C9H8N+ 1 130.0651 -0.35
131.0491 C9H7O+ 1 131.0491 -0.54
131.0728 C9H9N+ 1 131.073 -1
132.0444 C8H6NO+ 1 132.0444 -0.08
132.0568 C9H8O+ 1 132.057 -1.03
133.0521 C8H7NO+ 1 133.0522 -1.24
134.06 C8H8NO+ 1 134.06 -0.15
137.0385 C11H5+ 1 137.0386 -0.34
138.0464 C11H6+ 1 138.0464 -0.08
139.0541 C11H7+ 1 139.0542 -0.62
140.0494 C10H6N+ 1 140.0495 -0.68
140.0618 C11H8+ 1 140.0621 -1.87
141.0572 C10H7N+ 1 141.0573 -0.86
141.0697 C11H9+ 1 141.0699 -1.04
142.0414 C10H6O+ 1 142.0413 0.31
142.065 C10H8N+ 1 142.0651 -0.67
143.0491 C10H7O+ 1 143.0491 -0.5
143.0729 C10H9N+ 1 143.073 -0.35
144.0444 C9H6NO+ 1 144.0444 0.28
144.0809 C10H10N+ 1 144.0808 0.65
145.0647 C10H9O+ 1 145.0648 -0.7
146.0599 C9H8NO+ 1 146.06 -0.82
147.0438 C9H7O2+ 1 147.0441 -1.6
148.0389 C8H6NO2+ 1 148.0393 -2.6
149.0382 C12H5+ 1 149.0386 -2.59
150.0464 C12H6+ 1 150.0464 -0.28
151.0542 C12H7+ 1 151.0542 -0.24
152.062 C12H8+ 1 152.0621 -0.54
153.0572 C11H7N+ 1 153.0573 -0.92
153.0697 C12H9+ 1 153.0699 -0.89
154.065 C11H8N+ 1 154.0651 -0.88
155.0602 C10H7N2+ 1 155.0604 -0.93
155.0731 C11H9N+ 1 155.073 0.83
156.0447 C10H6NO+ 1 156.0444 1.99
156.0569 C11H8O+ 1 156.057 -0.3
156.0807 C11H10N+ 1 156.0808 -0.23
157.0523 C10H7NO+ 1 157.0522 0.48
157.0649 C11H9O+ 1 157.0648 0.56
158.0362 C10H6O2+ 1 158.0362 0.06
158.0599 C10H8NO+ 1 158.06 -0.76
160.0758 C10H10NO+ 1 160.0757 0.62
161.0386 C13H5+ 1 161.0386 0.08
162.0464 C13H6+ 1 162.0464 -0.26
163.0541 C13H7+ 1 163.0542 -0.72
164.0494 C12H6N+ 1 164.0495 -0.64
164.0616 C13H8+ 1 164.0621 -2.87
165.0574 C12H7N+ 1 165.0573 0.84
165.0698 C13H9+ 1 165.0699 -0.34
166.0651 C12H8N+ 1 166.0651 -0.4
167.0729 C12H9N+ 1 167.073 -0.18
168.057 C12H8O+ 1 168.057 0.14
168.0806 C12H10N+ 1 168.0808 -0.99
169.0647 C12H9O+ 1 169.0648 -0.54
170.06 C11H8NO+ 1 170.06 -0.06
171.0441 C11H7O2+ 1 171.0441 0.02
176.062 C14H8+ 1 176.0621 -0.12
177.0572 C13H7N+ 1 177.0573 -0.85
177.0693 C14H9+ 1 177.0699 -3.09
178.0651 C13H8N+ 1 178.0651 -0.31
178.0773 C14H10+ 1 178.0777 -2.37
179.0487 C13H7O+ 2 179.0491 -2.58
179.0603 C12H7N2+ 1 179.0604 -0.58
179.0725 C13H9N+ 1 179.073 -2.74
180.0807 C13H10N+ 1 180.0808 -0.53
181.0647 C13H9O+ 1 181.0648 -0.28
182.0599 C12H8NO+ 1 182.06 -0.61
183.0443 C12H7O2+ 1 183.0441 1.55
183.0677 C12H9NO+ 1 183.0679 -0.63
184.0756 C12H10NO+ 1 184.0757 -0.44
185.0596 C12H9O2+ 1 185.0597 -0.79
186.0551 C11H8NO2+ 1 186.055 0.89
187.0543 C15H7+ 1 187.0542 0.39
188.0493 C14H6N+ 1 188.0495 -0.88
189.0571 C14H7N+ 1 189.0573 -1.11
189.0699 C15H9+ 1 189.0699 0.23
190.0649 C14H8N+ 1 190.0651 -1.4
191.0728 C14H9N+ 1 191.073 -0.63
192.0804 C14H10N+ 1 192.0808 -1.75
193.0523 C13H7NO+ 1 193.0522 0.7
193.0653 C14H9O+ 1 193.0648 2.43
194.0599 C13H8NO+ 1 194.06 -0.62
195.0684 C13H9NO+ 1 195.0679 2.54
196.0522 C13H8O2+ 1 196.0519 1.73
196.0759 C13H10NO+ 1 196.0757 1.07
201.0573 C15H7N+ 1 201.0573 0.1
203.0732 C15H9N+ 1 203.073 1.33
204.081 C15H10N+ 1 204.0808 0.85
206.0599 C14H8NO+ 1 206.06 -0.78
207.0677 C14H9NO+ 1 207.0679 -0.85
214.0648 C16H8N+ 1 214.0651 -1.57
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
50.0151 417864.9 96
51.0229 309705.2 71
52.0182 388759.5 89
52.0308 37829.7 8
53.0022 339141.4 78
53.0386 695585.2 160
54.0338 107819.4 24
55.0178 196334.3 45
55.0416 137191.4 31
56.0494 41319.2 9
58.0651 208491.5 48
62.015 210222.1 48
63.0229 1313901.8 303
64.0181 18103.5 4
64.0307 34254.8 7
65.0385 933538.1 215
66.0338 67934.3 15
66.0464 82573 19
67.0178 8898.3 2
67.0416 75132.5 17
67.0542 17742.7 4
68.0131 9557.2 2
68.0494 111427.1 25
68.997 333583.5 77
70.0651 11840.5 2
72.0444 15369.7 3
74.015 295551.3 68
75.0228 554761.8 128
76.0306 801442.2 185
77.0385 614283.7 142
78.0337 102957.2 23
78.0463 1018106.8 235
79.0177 30220.9 6
79.0416 56327.3 13
79.0542 154671 35
80.013 258976.8 59
80.0494 128344.4 29
81.0335 175310.8 40
81.0572 15290.5 3
82.0652 8399.5 1
83.0365 40016.6 9
87.0229 156462.8 36
88.0307 127751.9 29
89.0385 3345132.8 773
90.0339 97498.6 22
90.0464 245287.5 56
91.0542 732397.4 169
92.0256 18321 4
92.0494 54083 12
93.0333 8844.6 2
93.0573 44360.7 10
94.0412 60461.2 13
94.0651 13525 3
95.0491 2496308.8 577
96.0443 196495.9 45
101.0385 155255.4 35
102.0464 4318974 999
103.0542 2934084 678
104.0494 617111.2 142
104.062 132771.7 30
105.0447 1447449.8 334
105.0572 298356.8 69
106.0415 11934.2 2
106.065 73147.6 16
107.049 100238.3 23
113.0385 662875.5 153
114.0339 61277.1 14
114.0463 156941.1 36
115.0542 3376961.8 781
116.0494 448344.4 103
116.0619 97316.5 22
117.0572 405810.1 93
118.0285 18219 4
118.0411 85227.9 19
118.065 101277.2 23
119.0366 14831.3 3
119.0492 107511.9 24
120.0446 36695.8 8
121.0288 11817 2
121.0523 9681.8 2
125.0385 97865 22
126.0463 644474.1 149
127.0542 498935.7 115
128.0494 359445.8 83
128.062 1574852.1 364
129.0335 56620.1 13
129.0446 304106 70
129.0573 66173.2 15
129.0697 104362.1 24
130.0651 2505965.5 579
131.0491 309331.7 71
131.0728 169564.4 39
132.0444 34703.1 8
132.0568 138164.8 31
133.0521 64476.4 14
134.06 156929.5 36
137.0385 124594.7 28
138.0464 127445.5 29
139.0541 2756492.2 637
140.0494 843847.2 195
140.0618 179930 41
141.0572 155073.2 35
141.0697 238562.9 55
142.0414 29960 6
142.065 117008.2 27
143.0491 53660.2 12
143.0729 44177.2 10
144.0444 49404.6 11
144.0809 36647.4 8
145.0647 312349.7 72
146.0599 143339.6 33
147.0438 41595.4 9
148.0389 8140.8 1
149.0382 27623.6 6
150.0464 637417.5 147
151.0542 110731.1 25
152.062 1739306 402
153.0572 152533.4 35
153.0697 164749.7 38
154.065 756641.5 175
155.0602 586894.5 135
155.0731 65537.9 15
156.0447 25338.8 5
156.0569 54881.7 12
156.0807 18033.3 4
157.0523 32259.2 7
157.0649 48923.6 11
158.0362 8392.9 1
158.0599 48520.2 11
160.0758 10236.4 2
161.0386 40295.4 9
162.0464 57963.3 13
163.0541 546306.7 126
164.0494 240904.6 55
164.0616 102279.6 23
165.0574 54553.7 12
165.0698 425218.8 98
166.0651 426103.4 98
167.0729 357556.2 82
168.057 157175.5 36
168.0806 76170.3 17
169.0647 726360.2 168
170.06 111857.6 25
171.0441 9361.4 2
176.062 165366.8 38
177.0572 114101.4 26
177.0693 25031.5 5
178.0651 189572.7 43
178.0773 17822.4 4
179.0487 17510.1 4
179.0603 238344.4 55
179.0725 17343.3 4
180.0807 76689.4 17
181.0647 48977.4 11
182.0599 109777.2 25
183.0443 8989.8 2
183.0677 57011.4 13
184.0756 17163.4 3
185.0596 32136.5 7
186.0551 12216.8 2
187.0543 18846.5 4
188.0493 38448.3 8
189.0571 11713.9 2
189.0699 39693 9
190.0649 134778.4 31
191.0728 96086.6 22
192.0804 14317.8 3
193.0523 34902.9 8
193.0653 33578.1 7
194.0599 38153.1 8
195.0684 8676.9 2
196.0522 19309.9 4
196.0759 38709.9 8
201.0573 16283.9 3
203.0732 8427.5 1
204.081 31984.8 7
206.0599 10030.2 2
207.0677 10027.6 2
214.0648 9546.1 2
//
