ACCESSION: MSBNK-Eawag-EQ284205
RECORD_TITLE: Deferasirox; LC-ESI-QFT; MS2; CE: 75; 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 2842
CH$NAME: Deferasirox
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H15N3O4
CH$EXACT_MASS: 373.10626
CH$SMILES: OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
CH$IUPAC: InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
CH$LINK: CAS
201530-41-8
CH$LINK: KEGG
D03669
CH$LINK: PUBCHEM
CID:5493381
CH$LINK: INCHIKEY
BOFQWVMAQOTZIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10770206
CH$LINK: COMPTOX
DTXSID1048596
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 374.1137
MS$FOCUSED_ION: PRECURSOR_M/Z 374.1135
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-0awc-2920000000-f025e2ec3e1b9ab199ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.19
53.0387 C4H5+ 1 53.0386 3.08
63.023 C5H3+ 1 63.0229 0.85
65.0386 C5H5+ 1 65.0386 0.82
66.0466 C5H6+ 1 66.0464 2.55
68.0131 C3H2NO+ 1 68.0131 0.44
75.023 C6H3+ 1 75.0229 1.25
77.0386 C6H5+ 1 77.0386 -0.09
78.0464 C6H6+ 1 78.0464 0.49
79.0418 C5H5N+ 1 79.0417 1.38
80.0495 C5H6N+ 1 80.0495 0.55
81.0336 C5H5O+ 1 81.0335 0.73
90.0339 C6H4N+ 1 90.0338 0.49
91.0417 C6H5N+ 1 91.0417 0.98
92.0495 C6H6N+ 1 92.0495 0.48
93.0335 C6H5O+ 1 93.0335 -0.34
93.0573 C6H7N+ 1 93.0573 0.42
94.0288 C5H4NO+ 1 94.0287 0.64
94.0412 C6H6O+ 1 94.0413 -0.81
94.0651 C6H8N+ 1 94.0651 -0.27
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.1
102.034 C7H4N+ 1 102.0338 1.22
104.0495 C7H6N+ 1 104.0495 0.14
105.0335 C7H5O+ 1 105.0335 0.37
105.0448 C6H5N2+ 1 105.0447 0.81
106.0414 C7H6O+ 1 106.0413 0.98
107.0492 C7H7O+ 1 107.0491 0.18
107.0605 C6H7N2+ 1 107.0604 0.8
108.0444 C6H6NO+ 1 108.0444 0.37
109.0284 C6H5O2+ 1 109.0284 -0.51
109.0525 C6H7NO+ 1 109.0522 2.89
110.0601 C6H8NO+ 1 110.06 0.36
111.0441 C6H7O2+ 1 111.0441 0.4
115.0542 C9H7+ 1 115.0542 0.12
116.0494 C8H6N+ 1 116.0495 -0.48
117.0574 C8H7N+ 1 117.0573 0.76
118.0287 C7H4NO+ 1 118.0287 0
118.0525 C7H6N2+ 1 118.0525 -0.17
119.0366 C7H5NO+ 1 119.0366 0.12
119.0606 C7H7N2+ 1 119.0604 1.98
120.0444 C7H6NO+ 1 120.0444 0.33
121.0284 C7H5O2+ 1 121.0284 0.2
121.0396 C6H5N2O+ 1 121.0396 0.09
124.052 C7H8O2+ 1 124.0519 0.64
127.054 C10H7+ 1 127.0542 -2.18
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.1
130.04 C7H4N3+ 1 130.04 0.43
130.0653 C9H8N+ 1 130.0651 1.11
131.0603 C8H7N2+ 1 131.0604 -0.49
132.0445 C8H6NO+ 1 132.0444 1.06
134.0477 C7H6N2O+ 1 134.0475 1.61
135.0314 C7H5NO2+ 1 135.0315 -0.29
135.0552 C7H7N2O+ 1 135.0553 -0.36
136.0394 C7H6NO2+ 1 136.0393 0.55
137.0472 C7H7NO2+ 1 137.0471 0.22
138.0549 C7H8NO2+ 1 138.055 -0.47
139.0389 C7H7O3+ 1 139.039 -0.15
139.0542 C11H7+ 1 139.0542 -0.48
140.0497 C10H6N+ 1 140.0495 1.82
141.0699 C11H9+ 1 141.0699 0.02
142.0652 C10H8N+ 1 142.0651 0.66
143.0731 C10H9N+ 1 143.073 0.76
145.0399 C8H5N2O+ 1 145.0396 2.07
145.0648 C10H9O+ 1 145.0648 -0.15
148.0394 C8H6NO2+ 1 148.0393 0.58
149.0346 C7H5N2O2+ 1 149.0346 0.31
152.0621 C12H8+ 1 152.0621 0.19
153.0699 C12H9+ 1 153.0699 0.41
154.0499 C7H8NO3+ 1 154.0499 0.39
154.0651 C11H8N+ 1 154.0651 0.09
154.0777 C12H10+ 1 154.0777 -0.21
155.0495 C11H7O+ 1 155.0491 1.99
155.0604 C10H7N2+ 1 155.0604 -0.09
155.0728 C11H9N+ 1 155.073 -0.84
155.0856 C12H11+ 1 155.0855 0.6
156.068 C10H8N2+ 1 156.0682 -0.96
156.0809 C11H10N+ 1 156.0808 0.54
163.05 C8H7N2O2+ 1 163.0502 -1.19
164.0494 C12H6N+ 1 164.0495 -0.64
165.0699 C13H9+ 1 165.0699 0.38
166.0652 C12H8N+ 1 166.0651 0.27
167.073 C12H9N+ 1 167.073 0.24
168.0572 C12H8O+ 1 168.057 1.45
168.0682 C11H8N2+ 1 168.0682 0
168.0806 C12H10N+ 1 168.0808 -1.22
169.0647 C12H9O+ 1 169.0648 -0.48
169.0759 C11H9N2+ 1 169.076 -0.8
170.06 C11H8NO+ 1 170.06 -0.3
171.0805 C12H11O+ 1 171.0804 0.58
178.065 C13H8N+ 1 178.0651 -0.65
179.06 C12H7N2+ 1 179.0604 -2.04
179.0733 C13H9N+ 1 179.073 1.73
180.0571 C13H8O+ 1 180.057 0.46
180.0679 C12H8N2+ 1 180.0682 -1.44
180.0807 C13H10N+ 1 180.0808 -0.37
181.0648 C13H9O+ 1 181.0648 0.1
181.076 C12H9N2+ 1 181.076 -0.41
182.0603 C12H8NO+ 1 182.06 1.26
182.0839 C12H10N2+ 1 182.0838 0.5
183.068 C12H9NO+ 1 183.0679 0.57
183.0918 C12H11N2+ 1 183.0917 0.63
184.0757 C12H10NO+ 1 184.0757 0.27
191.0604 C13H7N2+ 1 191.0604 0.24
192.0681 C13H8N2+ 1 192.0682 -0.31
193.052 C13H7NO+ 1 193.0522 -1.27
193.0762 C13H9N2+ 1 193.076 0.96
194.0601 C13H8NO+ 1 194.06 0.15
194.0838 C13H10N2+ 1 194.0838 -0.1
195.0554 C12H7N2O+ 1 195.0553 0.47
195.0682 C13H9NO+ 1 195.0679 1.72
196.0756 C13H10NO+ 1 196.0757 -0.26
197.0599 C13H9O2+ 1 197.0597 0.83
197.0835 C13H11NO+ 1 197.0835 0.02
199.0863 C12H11N2O+ 1 199.0866 -1.6
200.0704 C12H10NO2+ 1 200.0706 -1.02
206.0601 C14H8NO+ 1 206.06 0.29
207.0683 C14H9NO+ 1 207.0679 2.15
208.0632 C13H8N2O+ 1 208.0631 0.27
208.0757 C14H10NO+ 1 208.0757 -0.15
209.071 C13H9N2O+ 1 209.0709 0.39
210.0553 C13H8NO2+ 1 210.055 1.69
210.0788 C13H10N2O+ 1 210.0788 0.22
211.0629 C13H9NO2+ 1 211.0628 0.62
211.0865 C13H11N2O+ 1 211.0866 -0.33
212.0705 C13H10NO2+ 1 212.0706 -0.26
213.0659 C12H9N2O2+ 1 213.0659 0.45
221.0714 C14H9N2O+ 1 221.0709 2.04
222.0551 C14H8NO2+ 1 222.055 0.88
224.0709 C14H10NO2+ 1 224.0706 1.36
225.0549 C14H9O3+ 1 225.0546 1.29
225.0669 C13H9N2O2+ 1 225.0659 4.83
225.0783 C14H11NO2+ 1 225.0784 -0.44
225.0897 C13H11N3O+ 1 225.0897 0.34
226.074 C13H10N2O2+ 1 226.0737 1.29
227.0816 C13H11N2O2+ 1 227.0815 0.47
228.0656 C13H10NO3+ 1 228.0655 0.18
237.0659 C14H9N2O2+ 1 237.0659 0.11
238.0735 C14H10N2O2+ 1 238.0737 -0.58
239.0577 C14H9NO3+ 1 239.0577 0.15
240.0656 C14H10NO3+ 1 240.0655 0.25
253.0732 C15H11NO3+ 1 253.0733 -0.61
253.0848 C14H11N3O2+ 2 253.0846 0.84
254.0683 C14H10N2O3+ 1 254.0686 -1.12
254.0938 C16H14O3+ 1 254.0937 0.21
255.0767 C14H11N2O3+ 1 255.0764 1.26
257.108 C18H13N2+ 1 257.1073 2.43
272.1069 C19H14NO+ 1 272.107 -0.37
282.1028 C19H12N3+ 2 282.1026 0.98
283.1104 C19H13N3+ 2 283.1104 -0.07
287.1179 C19H15N2O+ 1 287.1179 0.04
299.1072 C21H15O2+ 1 299.1067 1.68
300.114 C21H16O2+ 2 300.1145 -1.57
301.1097 C20H15NO2+ 1 301.1097 -0.1
302.1281 C19H16N3O+ 1 302.1288 -2.15
303.1126 C19H15N2O2+ 1 303.1128 -0.61
310.0975 C20H12N3O+ 1 310.0975 0.13
318.1236 C19H16N3O2+ 1 318.1237 -0.42
327.1001 C20H13N3O2+ 1 327.1002 -0.54
328.1087 C20H14N3O2+ 1 328.1081 1.82
330.1242 C20H16N3O2+ 1 330.1237 1.38
331.1082 C20H15N2O3+ 1 331.1077 1.42
332.1039 C21H16O4+ 2 332.1043 -1.39
344.1032 C20H14N3O3+ 1 344.103 0.68
346.1187 C20H16N3O3+ 1 346.1186 0.35
374.1137 C21H16N3O4+ 1 374.1135 0.58
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
53.0024 93576.9 2
53.0387 507289.9 10
63.023 1827897.2 39
65.0386 20981841.2 451
66.0466 146024.7 3
68.0131 598705.6 12
75.023 211058.1 4
77.0386 262811.3 5
78.0464 5090167.2 109
79.0418 197843.1 4
80.0495 17021032 365
81.0336 7735192.8 166
90.0339 7311392.3 157
91.0417 610088.8 13
92.0495 13624583.3 292
93.0335 1138746.8 24
93.0573 774517.6 16
94.0288 827117.5 17
94.0412 139873.8 3
94.0651 131996.8 2
95.0492 2754070.3 59
96.0444 491766.2 10
102.034 185756 3
104.0495 691725.5 14
105.0335 1241171.7 26
105.0448 664248.2 14
106.0414 757448.9 16
107.0492 1022211.6 21
107.0605 463579.8 9
108.0444 46466929.1 999
109.0284 244554.5 5
109.0525 190515.8 4
110.0601 267519.2 5
111.0441 1696271.1 36
115.0542 2498222.5 53
116.0494 115422 2
117.0574 445284.7 9
118.0287 4465215.5 95
118.0525 1297072.1 27
119.0366 2385086.5 51
119.0606 467598.9 10
120.0444 27062845.8 581
121.0284 1722090.9 37
121.0396 728351.5 15
124.052 970453.3 20
127.054 158225.4 3
128.0621 2577145.1 55
129.0699 6688763.4 143
130.04 739962.6 15
130.0653 273398.9 5
131.0603 209537.7 4
132.0445 220251.8 4
134.0477 445114.8 9
135.0314 188178.2 4
135.0552 457194.3 9
136.0394 12585615.7 270
137.0472 2188643.6 47
138.0549 192169.5 4
139.0389 1105050.2 23
139.0542 2349914.6 50
140.0497 965413.7 20
141.0699 589557.7 12
142.0652 151730.9 3
143.0731 528398.3 11
145.0399 173866.5 3
145.0648 1134088.7 24
148.0394 1495725.4 32
149.0346 1449455.6 31
152.0621 2959442.3 63
153.0699 6017717.9 129
154.0499 1781728.4 38
154.0651 4233374.6 91
154.0777 2065959.7 44
155.0495 177741.2 3
155.0604 1274067.6 27
155.0728 1128192.5 24
155.0856 711641.2 15
156.068 725967.6 15
156.0809 5203372.9 111
163.05 165475.5 3
164.0494 437862.4 9
165.0699 2484630.9 53
166.0652 8973934.2 192
167.073 6057849.9 130
168.0572 183303 3
168.0682 2454359.9 52
168.0806 1402098.9 30
169.0647 779947.7 16
169.0759 964650.3 20
170.06 497449.8 10
171.0805 185978.8 3
178.065 647407.4 13
179.06 508452 10
179.0733 570864.5 12
180.0571 152448.6 3
180.0679 422396 9
180.0807 529201.8 11
181.0648 7140183.9 153
181.076 7510045.4 161
182.0603 2898242.7 62
182.0839 13436897.5 288
183.068 3297393.3 70
183.0918 8018599.8 172
184.0757 7608030.4 163
191.0604 542117 11
192.0681 2833563.6 60
193.052 445264.2 9
193.0762 965573.4 20
194.0601 2433146.1 52
194.0838 123647.8 2
195.0554 264904.3 5
195.0682 258052.5 5
196.0756 5868235.2 126
197.0599 199924.9 4
197.0835 466569.2 10
199.0863 178615.2 3
200.0704 792022.5 17
206.0601 210989.2 4
207.0683 889336.6 19
208.0632 1717414.7 36
208.0757 456780.7 9
209.071 6952982.3 149
210.0553 1245662.5 26
210.0788 3697709.2 79
211.0629 6366579.8 136
211.0865 4209177.7 90
212.0705 1502367.3 32
213.0659 196301.6 4
221.0714 171343.6 3
222.0551 1337016.6 28
224.0709 1388323.6 29
225.0549 172699.8 3
225.0669 214444.9 4
225.0783 1886855.5 40
225.0897 786767.5 16
226.074 1008018.5 21
227.0816 2152889.5 46
228.0656 454476.7 9
237.0659 2500854.5 53
238.0735 117026.3 2
239.0577 3705687.5 79
240.0656 18618899 400
253.0732 168281.1 3
253.0848 838072.2 18
254.0683 227941.3 4
254.0938 706043.7 15
255.0767 3381434.2 72
257.108 175576.8 3
272.1069 818296 17
282.1028 173909.8 3
283.1104 220080.6 4
287.1179 205274.1 4
299.1072 207669.3 4
300.114 1157945.2 24
301.1097 200012.7 4
302.1281 539752.7 11
303.1126 908603.9 19
310.0975 467684.2 10
318.1236 735733.6 15
327.1001 505132.8 10
328.1087 1020740.7 21
330.1242 234267.6 5
331.1082 1867432.1 40
332.1039 158081.8 3
344.1032 551105.6 11
346.1187 7773718.9 167
374.1137 9710746 208
//
