ACCESSION: MSBNK-Eawag-EQ320506
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-015i-1890000000-25e6cc490ffec05c4a72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.59
53.0386 C4H5+ 1 53.0386 -0.12
54.0338 C3H4N+ 1 54.0338 -0.84
55.0178 C3H3O+ 1 55.0178 -0.93
55.0416 C3H5N+ 1 55.0417 -1.28
55.0541 C4H7+ 1 55.0542 -1.57
56.0494 C3H6N+ 1 56.0495 -0.81
58.0651 C3H8N+ 1 58.0651 -0.96
65.0385 C5H5+ 1 65.0386 -1.33
66.0337 C4H4N+ 1 66.0338 -1.14
67.0416 C4H5N+ 1 67.0417 -1.35
67.0541 C5H7+ 1 67.0542 -2.49
68.0494 C4H6N+ 1 68.0495 -1.11
68.997 C3HO2+ 1 68.9971 -1.24
69.0333 C4H5O+ 1 69.0335 -2.19
70.065 C4H8N+ 1 70.0651 -1.22
71.0126 C3H3O2+ 1 71.0128 -1.91
72.0443 C3H6NO+ 1 72.0444 -1.25
74.0599 C3H8NO+ 1 74.06 -2.43
77.0021 C5HO+ 1 77.0022 -1.44
77.0384 C6H5+ 1 77.0386 -2.42
78.0463 C6H6+ 1 78.0464 -1.3
79.0178 C5H3O+ 1 79.0178 -0.65
79.0541 C6H7+ 1 79.0542 -1.48
80.013 C4H2NO+ 1 80.0131 -1.63
80.0494 C5H6N+ 1 80.0495 -0.57
81.0334 C5H5O+ 1 81.0335 -1.37
81.0572 C5H7N+ 1 81.0573 -1.24
81.0698 C6H9+ 1 81.0699 -0.7
82.0284 C4H4NO+ 1 82.0287 -4.51
82.065 C5H8N+ 1 82.0651 -1.41
83.0127 C4H3O2+ 1 83.0128 -0.55
83.0365 C4H5NO+ 1 83.0366 -1.15
84.0443 C4H6NO+ 1 84.0444 -1.31
84.0807 C5H10N+ 1 84.0808 -0.78
86.0599 C4H8NO+ 1 86.06 -2.1
89.0383 C7H5+ 1 89.0386 -2.77
91.0179 C6H3O+ 1 91.0178 0.21
91.0542 C7H7+ 1 91.0542 -0.4
93.0335 C6H5O+ 1 93.0335 -0.34
93.0571 C6H7N+ 1 93.0573 -2.59
94.0414 C6H6O+ 1 94.0413 0.47
94.0651 C6H8N+ 1 94.0651 -0.27
95.0127 C5H3O2+ 1 95.0128 -0.69
95.049 C6H7O+ 1 95.0491 -1.07
96.0443 C5H6NO+ 1 96.0444 -0.73
96.0806 C6H10N+ 1 96.0808 -1.73
98.06 C5H8NO+ 1 98.06 -0.82
102.0463 C8H6+ 1 102.0464 -0.8
103.0541 C8H7+ 1 103.0542 -1.23
104.0493 C7H6N+ 1 104.0495 -1.4
104.0619 C8H8+ 1 104.0621 -1.27
105.0334 C7H5O+ 1 105.0335 -0.96
105.0446 C6H5N2+ 1 105.0447 -1.28
105.0571 C7H7N+ 1 105.0573 -2.1
105.0697 C8H9+ 1 105.0699 -1.97
106.065 C7H8N+ 1 106.0651 -1
107.0125 C6H3O2+ 1 107.0128 -2.76
107.0491 C7H7O+ 1 107.0491 -0.48
107.0729 C7H9N+ 1 107.073 -0.57
108.0442 C6H6NO+ 1 108.0444 -2.04
108.0806 C7H10N+ 1 108.0808 -1.35
110.0601 C6H8NO+ 1 110.06 0.54
115.0541 C9H7+ 1 115.0542 -1.36
116.0492 C8H6N+ 1 116.0495 -2.12
116.0617 C9H8+ 1 116.0621 -3.2
117.0572 C8H7N+ 1 117.0573 -0.6
117.0696 C9H9+ 1 117.0699 -2.11
118.041 C8H6O+ 1 118.0413 -2.85
118.065 C8H8N+ 1 118.0651 -1.06
119.0126 C7H3O2+ 1 119.0128 -1.14
119.0491 C8H7O+ 1 119.0491 -0.51
120.0444 C7H6NO+ 1 120.0444 0.41
120.0807 C8H10N+ 1 120.0808 -0.3
121.0283 C7H5O2+ 1 121.0284 -1.12
122.0598 C7H8NO+ 1 122.06 -1.64
123.044 C7H7O2+ 1 123.0441 -0.54
123.0679 C7H9NO+ 1 123.0679 0.69
124.0391 C6H6NO2+ 1 124.0393 -1.57
124.0755 C7H10NO+ 1 124.0757 -1.45
126.0549 C6H8NO2+ 1 126.055 -0.28
127.0541 C10H7+ 1 127.0542 -0.84
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.36
130.0651 C9H8N+ 1 130.0651 -0.58
131.0729 C9H9N+ 1 131.073 -0.69
132.0443 C8H6NO+ 1 132.0444 -0.83
132.057 C9H8O+ 1 132.057 0.48
132.0806 C9H10N+ 1 132.0808 -1.56
133.0282 C8H5O2+ 1 133.0284 -1.4
133.0521 C8H7NO+ 1 133.0522 -0.57
133.0647 C9H9O+ 1 133.0648 -0.69
134.06 C8H8NO+ 1 134.06 -0.6
135.0438 C8H7O2+ 1 135.0441 -1.6
135.0677 C8H9NO+ 1 135.0679 -1.37
136.0756 C8H10NO+ 1 136.0757 -0.37
137.0233 C7H5O3+ 1 137.0233 -0.22
137.0834 C8H11NO+ 1 137.0835 -0.91
138.0549 C7H8NO2+ 1 138.055 -0.33
139.0387 C7H7O3+ 1 139.039 -1.73
139.0543 C11H7+ 1 139.0542 0.31
140.0618 C11H8+ 1 140.0621 -1.65
141.0698 C11H9+ 1 141.0699 -0.76
142.065 C10H8N+ 1 142.0651 -0.81
143.049 C10H7O+ 1 143.0491 -0.64
143.0726 C10H9N+ 1 143.073 -2.17
143.0854 C11H11+ 1 143.0855 -1.03
144.0442 C9H6NO+ 1 144.0444 -1.53
144.057 C10H8O+ 1 144.057 -0.04
144.0806 C10H10N+ 1 144.0808 -1.08
145.0281 C9H5O2+ 1 145.0284 -1.97
145.0522 C9H7NO+ 1 145.0522 -0.11
145.0647 C10H9O+ 1 145.0648 -0.56
145.0886 C10H11N+ 1 145.0886 -0.28
146.0599 C9H8NO+ 1 146.06 -0.96
147.0437 C9H7O2+ 1 147.0441 -2.42
147.0678 C9H9NO+ 1 147.0679 -0.38
148.0756 C9H10NO+ 1 148.0757 -0.88
149.0234 C8H5O3+ 1 149.0233 0.27
149.0834 C9H11NO+ 1 149.0835 -0.44
150.0548 C8H8NO2+ 1 150.055 -1.03
150.0913 C9H12NO+ 1 150.0913 -0.34
151.0388 C8H7O3+ 1 151.039 -1
152.0339 C7H6NO3+ 1 152.0342 -2.36
152.0618 C12H8+ 1 152.0621 -1.52
153.018 C7H5O4+ 1 153.0182 -1.8
153.0698 C12H9+ 1 153.0699 -0.7
154.0651 C11H8N+ 1 154.0651 -0.36
154.0773 C12H10+ 1 154.0777 -2.87
155.0492 C11H7O+ 1 155.0491 0.19
155.0601 C10H7N2+ 1 155.0604 -1.58
155.0727 C11H9N+ 1 155.073 -1.81
155.0855 C12H11+ 1 155.0855 -0.04
156.0567 C11H8O+ 1 156.057 -1.83
156.0809 C11H10N+ 1 156.0808 0.67
157.0648 C11H9O+ 1 157.0648 -0.26
157.0884 C11H11N+ 1 157.0886 -1.34
158.0599 C10H8NO+ 1 158.06 -0.7
158.0721 C11H10O+ 1 158.0726 -3.2
159.0677 C10H9NO+ 1 159.0679 -0.85
160.0391 C9H6NO2+ 1 160.0393 -1.03
160.0516 C10H8O2+ 1 160.0519 -1.63
160.0755 C10H10NO+ 1 160.0757 -1
161.0596 C10H9O2+ 1 161.0597 -0.66
162.0548 C9H8NO2+ 1 162.055 -1.14
163.0625 C9H9NO2+ 1 163.0628 -1.47
164.0702 C9H10NO2+ 1 164.0706 -2.65
165.0181 C8H5O4+ 1 165.0182 -1.06
165.0699 C13H9+ 1 165.0699 -0.16
165.078 C9H11NO2+ 1 165.0784 -2.42
166.0494 C8H8NO3+ 1 166.0499 -2.71
166.0651 C12H8N+ 1 166.0651 -0.09
166.0777 C13H10+ 1 166.0777 0.17
166.086 C9H12NO2+ 1 166.0863 -1.54
167.0335 C8H7O4+ 1 167.0339 -2.55
167.049 C12H7O+ 1 167.0491 -0.97
167.0728 C12H9N+ 1 167.073 -0.84
167.0854 C13H11+ 1 167.0855 -0.58
168.0568 C12H8O+ 1 168.057 -1.23
168.0806 C12H10N+ 1 168.0808 -1.22
169.0647 C12H9O+ 1 169.0648 -0.42
170.0599 C11H8NO+ 1 170.06 -0.77
170.0721 C12H10O+ 2 170.0726 -3.09
170.0962 C12H12N+ 1 170.0964 -1.15
171.0437 C11H7O2+ 1 171.0441 -2.37
171.0678 C11H9NO+ 1 171.0679 -0.38
171.0803 C12H11O+ 1 171.0804 -1
172.0392 C10H6NO2+ 1 172.0393 -0.9
172.0755 C11H10NO+ 1 172.0757 -0.87
173.0468 C10H7NO2+ 1 173.0471 -1.68
173.0591 C11H9O2+ 2 173.0597 -3.27
173.0834 C11H11NO+ 1 173.0835 -0.9
174.0548 C10H8NO2+ 1 174.055 -0.66
174.0914 C11H12NO+ 1 174.0913 0.06
175.0386 C10H7O3+ 1 175.039 -2.23
175.0625 C10H9NO2+ 1 175.0628 -1.31
176.0628 C14H8+ 1 176.0621 4.31
176.0706 C10H10NO2+ 1 176.0706 -0.26
177.0182 C9H5O4+ 1 177.0182 -0.42
177.0696 C14H9+ 1 177.0699 -1.45
178.065 C13H8N+ 1 178.0651 -0.82
178.0776 C14H10+ 1 178.0777 -0.85
178.0857 C10H12NO2+ 1 178.0863 -3.29
179.0488 C13H7O+ 1 179.0491 -1.96
179.0852 C14H11+ 1 179.0855 -1.6
180.0571 C13H8O+ 1 180.057 0.8
180.0806 C13H10N+ 1 180.0808 -0.75
181.0647 C13H9O+ 1 181.0648 -0.78
181.0883 C13H11N+ 1 181.0886 -1.61
182.0601 C12H8NO+ 1 182.06 0.33
182.0726 C13H10O+ 1 182.0726 0.07
182.0963 C13H12N+ 1 182.0964 -0.47
183.0437 C12H7O2+ 1 183.0441 -2.16
183.0676 C12H9NO+ 1 183.0679 -1.39
183.0803 C13H11O+ 1 183.0804 -0.99
183.1034 C13H13N+ 1 183.1043 -4.43
184.0519 C12H8O2+ 1 184.0519 0.27
184.0756 C12H10NO+ 1 184.0757 -0.71
185.0469 C11H7NO2+ 1 185.0471 -1.3
185.0595 C12H9O2+ 1 185.0597 -1.22
185.0833 C12H11NO+ 1 185.0835 -1.16
186.0312 C11H6O3+ 1 186.0311 0.19
186.0548 C11H8NO2+ 1 186.055 -0.78
186.0912 C12H12NO+ 1 186.0913 -0.86
187.0626 C11H9NO2+ 1 187.0628 -0.75
188.0704 C11H10NO2+ 1 188.0706 -0.88
189.07 C15H9+ 1 189.0699 0.6
189.0782 C11H11NO2+ 1 189.0784 -1.27
190.065 C14H8N+ 1 190.0651 -0.61
190.0862 C11H12NO2+ 1 190.0863 -0.24
191.0727 C14H9N+ 1 191.073 -1.21
192.0568 C14H8O+ 1 192.057 -0.66
192.0805 C14H10N+ 1 192.0808 -1.18
193.0649 C14H9O+ 1 193.0648 0.46
193.0884 C14H11N+ 1 193.0886 -1.14
194.0599 C13H8NO+ 1 194.06 -0.83
194.0724 C14H10O+ 1 194.0726 -1.17
194.0963 C14H12N+ 1 194.0964 -0.6
195.0437 C13H7O2+ 2 195.0441 -1.98
195.0676 C13H9NO+ 1 195.0679 -1.62
195.0806 C14H11O+ 1 195.0804 0.66
195.1043 C14H13N+ 1 195.1043 0.15
196.0518 C13H8O2+ 1 196.0519 -0.21
196.0756 C13H10NO+ 1 196.0757 -0.66
196.112 C14H14N+ 1 196.1121 -0.59
197.0596 C13H9O2+ 1 197.0597 -0.49
197.0834 C13H11NO+ 1 197.0835 -0.48
198.0551 C12H8NO2+ 1 198.055 0.68
198.0673 C13H10O2+ 1 198.0675 -1.17
198.0911 C13H12NO+ 1 198.0913 -1.06
199.0626 C12H9NO2+ 1 199.0628 -1
199.0754 C13H11O2+ 1 199.0754 0.32
199.0989 C13H13NO+ 1 199.0992 -1.48
200.0341 C11H6NO3+ 1 200.0342 -0.75
200.0704 C12H10NO2+ 1 200.0706 -0.87
200.1065 C13H14NO+ 1 200.107 -2.6
201.0416 C11H7NO3+ 1 201.042 -2.41
201.0783 C12H11NO2+ 1 201.0784 -0.8
202.0497 C11H8NO3+ 1 202.0499 -0.89
202.0861 C12H12NO2+ 1 202.0863 -0.77
203.0336 C11H7O4+ 1 203.0339 -1.5
203.0575 C11H9NO3+ 1 203.0577 -1.16
203.094 C12H13NO2+ 1 203.0941 -0.49
204.0808 C15H10N+ 1 204.0808 0.31
204.1014 C12H14NO2+ 1 204.1019 -2.57
205.0648 C15H9O+ 1 205.0648 0.04
205.0886 C15H11N+ 1 205.0886 -0.05
206.06 C14H8NO+ 1 206.06 -0.1
206.0965 C15H12N+ 1 206.0964 0.36
207.0444 C14H7O2+ 1 207.0441 1.61
207.0679 C14H9NO+ 1 207.0679 0.22
207.0805 C15H11O+ 1 207.0804 0.04
207.1041 C15H13N+ 1 207.1043 -0.82
208.0756 C14H10NO+ 1 208.0757 -0.29
208.1116 C15H14N+ 1 208.1121 -2.33
209.0596 C14H9O2+ 1 209.0597 -0.32
209.0834 C14H11NO+ 1 209.0835 -0.41
210.055 C13H8NO2+ 1 210.055 0.21
210.067 C14H10O2+ 2 210.0675 -2.62
210.0912 C14H12NO+ 1 210.0913 -0.76
211.0626 C13H9NO2+ 1 211.0628 -0.71
211.0749 C14H11O2+ 2 211.0754 -2.16
211.099 C14H13NO+ 1 211.0992 -0.97
212.0705 C13H10NO2+ 1 212.0706 -0.59
213.0543 C13H9O3+ 2 213.0546 -1.65
213.0783 C13H11NO2+ 1 213.0784 -0.42
214.0499 C12H8NO3+ 1 214.0499 0.28
214.086 C13H12NO2+ 1 214.0863 -1.05
214.1221 C14H16NO+ 1 214.1226 -2.57
215.0575 C12H9NO3+ 1 215.0577 -0.72
216.0653 C12H10NO3+ 1 216.0655 -1.16
216.0808 C16H10N+ 1 216.0808 0.02
216.1019 C13H14NO2+ 1 216.1019 -0.02
217.0732 C12H11NO3+ 1 217.0733 -0.67
218.0446 C11H8NO4+ 1 218.0448 -0.8
218.0596 C15H8NO+ 1 218.06 -1.93
218.096 C16H12N+ 1 218.0964 -1.95
219.0677 C15H9NO+ 1 219.0679 -0.62
220.0755 C15H10NO+ 1 220.0757 -0.68
221.0598 C15H9O2+ 1 221.0597 0.61
221.0831 C15H11NO+ 1 221.0835 -1.7
222.0549 C14H8NO2+ 1 222.055 -0.16
222.0673 C15H10O2+ 1 222.0675 -0.86
222.0912 C15H12NO+ 1 222.0913 -0.77
223.0626 C14H9NO2+ 1 223.0628 -0.72
223.075 C15H11O2+ 2 223.0754 -1.42
223.0988 C15H13NO+ 1 223.0992 -1.55
224.0705 C14H10NO2+ 1 224.0706 -0.6
224.1067 C15H14NO+ 1 224.107 -1.34
225.0546 C14H9O3+ 1 225.0546 -0.31
225.0781 C14H11NO2+ 1 225.0784 -1.33
226.0503 C13H8NO3+ 1 226.0499 1.77
226.0861 C14H12NO2+ 1 226.0863 -0.77
227.0574 C13H9NO3+ 1 227.0577 -1.12
227.0701 C14H11O3+ 1 227.0703 -0.58
227.0939 C14H13NO2+ 1 227.0941 -0.79
228.065 C13H10NO3+ 1 228.0655 -2.15
228.1019 C14H14NO2+ 1 228.1019 0.2
229.0732 C13H11NO3+ 1 229.0733 -0.54
229.1095 C14H15NO2+ 1 229.1097 -0.96
230.081 C13H12NO3+ 1 230.0812 -0.78
232.0753 C16H10NO+ 1 232.0757 -1.47
233.0681 C12H11NO4+ 1 233.0683 -0.55
233.0833 C16H11NO+ 1 233.0835 -0.84
234.0554 C15H8NO2+ 1 234.055 1.69
234.067 C16H10O2+ 2 234.0675 -2.44
234.0911 C16H12NO+ 1 234.0913 -1.2
235.0627 C15H9NO2+ 1 235.0628 -0.3
235.0746 C16H11O2+ 2 235.0754 -3.26
235.0989 C16H13NO+ 1 235.0992 -1.26
236.0704 C15H10NO2+ 1 236.0706 -0.74
237.0543 C15H9O3+ 2 237.0546 -1.48
237.0782 C15H11NO2+ 1 237.0784 -0.97
238.086 C15H12NO2+ 1 238.0863 -1.03
239.0575 C14H9NO3+ 1 239.0577 -0.69
239.0939 C15H13NO2+ 1 239.0941 -0.79
240.0652 C14H10NO3+ 1 240.0655 -1.25
240.1011 C15H14NO2+ 1 240.1019 -3.27
241.049 C14H9O4+ 2 241.0495 -2.14
241.0728 C14H11NO3+ 1 241.0733 -2.05
241.1096 C15H15NO2+ 1 241.1097 -0.58
242.081 C14H12NO3+ 1 242.0812 -0.91
243.0893 C14H13NO3+ 1 243.089 1.13
244.0759 C17H10NO+ 1 244.0757 0.78
246.0549 C16H8NO2+ 1 246.055 -0.1
246.0908 C17H12NO+ 1 246.0913 -2.32
247.0995 C17H13NO+ 1 247.0992 1.56
248.0704 C16H10NO2+ 1 248.0706 -0.99
249.0542 C16H9O3+ 2 249.0546 -1.81
249.0779 C16H11NO2+ 1 249.0784 -2.17
250.0496 C15H8NO3+ 1 250.0499 -1.04
250.086 C16H12NO2+ 1 250.0863 -1.18
251.0572 C15H9NO3+ 1 251.0577 -2.05
251.0706 C16H11O3+ 1 251.0703 1.15
251.0937 C16H13NO2+ 1 251.0941 -1.63
252.0653 C15H10NO3+ 1 252.0655 -0.67
252.1015 C16H14NO2+ 1 252.1019 -1.45
253.0733 C15H11NO3+ 1 253.0733 -0.37
253.11 C16H15NO2+ 1 253.1097 0.99
254.0576 C15H10O4+ 1 254.0574 1.02
254.081 C15H12NO3+ 1 254.0812 -0.83
255.0883 C15H13NO3+ 1 255.089 -2.61
256.0605 C14H10NO4+ 1 256.0604 0.1
256.0962 C15H14NO3+ 1 256.0968 -2.46
257.1047 C15H15NO3+ 1 257.1046 0.14
260.0702 C17H10NO2+ 1 260.0706 -1.56
261.0783 C17H11NO2+ 1 261.0784 -0.54
262.086 C17H12NO2+ 1 262.0863 -0.82
263.0697 C17H11O3+ 2 263.0703 -2.21
263.0938 C17H13NO2+ 1 263.0941 -1.06
264.0654 C16H10NO3+ 1 264.0655 -0.6
264.1018 C17H14NO2+ 1 264.1019 -0.32
265.0728 C16H11NO3+ 1 265.0733 -2.05
266.081 C16H12NO3+ 1 266.0812 -0.68
267.0885 C16H13NO3+ 1 267.089 -1.74
268.0602 C15H10NO4+ 1 268.0604 -0.72
269.0678 C15H11NO4+ 1 269.0683 -1.78
269.1045 C16H15NO3+ 1 269.1046 -0.69
270.0762 C15H12NO4+ 1 270.0761 0.32
270.112 C16H16NO3+ 1 270.1125 -1.63
272.1277 C16H18NO3+ 1 272.1281 -1.58
274.0857 C18H12NO2+ 1 274.0863 -1.92
276.0653 C17H10NO3+ 1 276.0655 -0.83
276.1019 C18H14NO2+ 1 276.1019 -0.2
277.0731 C17H11NO3+ 1 277.0733 -0.99
277.0963 C17H13N2O2+ 1 277.0972 -2.97
278.0578 C17H10O4+ 1 278.0574 1.76
278.0809 C17H12NO3+ 1 278.0812 -0.79
279.0885 C17H13NO3+ 1 279.089 -1.7
280.0601 C16H10NO4+ 1 280.0604 -1.26
280.0967 C17H14NO3+ 1 280.0968 -0.43
281.1042 C17H15NO3+ 1 281.1046 -1.55
282.0757 C16H12NO4+ 1 282.0761 -1.33
283.0837 C16H13NO4+ 1 283.0839 -0.85
285.0996 C16H15NO4+ 1 285.0996 -0.03
286.0701 C15H12NO5+ 1 286.071 -3.14
288.0656 C18H10NO3+ 1 288.0655 0.21
290.0814 C18H12NO3+ 1 290.0812 0.79
291.0894 C18H13NO3+ 1 291.089 1.46
292.06 C17H10NO4+ 1 292.0604 -1.35
292.0963 C18H14NO3+ 1 292.0968 -1.61
293.0679 C17H11NO4+ 1 293.0683 -1.29
294.0757 C17H12NO4+ 1 294.0761 -1.2
296.0913 C17H14NO4+ 1 296.0917 -1.5
304.0598 C18H10NO4+ 1 304.0604 -2.15
305.0678 C18H11NO4+ 1 305.0683 -1.47
306.076 C18H12NO4+ 1 306.0761 -0.31
308.0916 C18H14NO4+ 1 308.0917 -0.37
319.1079 C19H15N2O3+ 1 319.1077 0.6
321.0633 C18H11NO5+ 1 321.0632 0.36
322.0711 C18H12NO5+ 1 322.071 0.16
332.055 C19H10NO5+ 1 332.0553 -0.9
PK$NUM_PEAK: 392
PK$PEAK: m/z int. rel.int.
53.0022 97183.2 12
53.0386 85177.7 10
54.0338 10200.8 1
55.0178 168216.4 21
55.0416 47705.9 6
55.0541 15263.1 1
56.0494 142488.7 18
58.0651 972178 124
65.0385 196093.9 25
66.0337 8917.3 1
67.0416 12450.5 1
67.0541 39597.3 5
68.0494 181248.2 23
68.997 168831.5 21
69.0333 53334.2 6
70.065 540546.5 69
71.0126 34000.9 4
72.0443 149811.5 19
74.0599 19380.4 2
77.0021 32247 4
77.0384 45780.3 5
78.0463 13320.4 1
79.0178 17636.3 2
79.0541 83246.2 10
80.013 239734.7 30
80.0494 61729.1 7
81.0334 53460.8 6
81.0572 51128.6 6
81.0698 11718.1 1
82.0284 8290.8 1
82.065 120394.3 15
83.0127 30392.7 3
83.0365 20935 2
84.0443 91643.6 11
84.0807 360118.6 46
86.0599 57403.4 7
89.0383 15309.8 1
91.0179 33585 4
91.0542 129102.3 16
93.0335 72165 9
93.0571 20457.7 2
94.0414 11169.2 1
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95.0127 188187.3 24
95.049 98179.1 12
96.0443 48823.1 6
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98.06 1588237.2 203
102.0463 199026.3 25
103.0541 86726.3 11
104.0493 36438.4 4
104.0619 125307.8 16
105.0334 20803.1 2
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105.0571 71895.4 9
105.0697 38743.5 4
106.065 91238.7 11
107.0125 15265.4 1
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107.0729 33257.4 4
108.0442 64818.3 8
108.0806 246970.9 31
110.0601 62797 8
115.0541 129108.6 16
116.0492 18815.7 2
116.0617 9468 1
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117.0696 33468.1 4
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119.0126 45218 5
119.0491 17378.6 2
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122.0598 54033.9 6
123.044 18904.4 2
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127.0541 14056.9 1
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130.0651 2063744.8 265
131.0729 4529957 581
132.0443 32671.5 4
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133.0282 39117.8 5
133.0521 119759 15
133.0647 51542.6 6
134.06 199123.8 25
135.0438 10407.8 1
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150.0548 69033.9 8
150.0913 131317.1 16
151.0388 11912 1
152.0339 11867.5 1
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153.018 20228.9 2
153.0698 230798.2 29
154.0651 67645.7 8
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155.0601 20401.8 2
155.0727 12525.3 1
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158.0721 52968.3 6
159.0677 1354425.4 173
160.0391 161384.9 20
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166.0777 17457.1 2
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167.0854 45321.3 5
168.0568 112368.3 14
168.0806 171281.6 21
169.0647 189600 24
170.0599 178141.1 22
170.0721 10370.5 1
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171.0437 20212.7 2
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172.0392 241529.9 31
172.0755 184555.9 23
173.0468 57557.1 7
173.0591 14282.8 1
173.0834 191228 24
174.0548 1271028 163
174.0914 110312.8 14
175.0386 15372.7 1
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176.0628 22206.1 2
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177.0182 50567.5 6
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180.0806 206434 26
181.0647 358316 46
181.0883 174228.8 22
182.0601 69694.5 8
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182.0963 222019 28
183.0437 12318 1
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183.0803 17517.8 2
183.1034 13151.3 1
184.0519 44684 5
184.0756 682181.6 87
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187.0626 7778529 999
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332.055 42816.7 5
//
