ACCESSION: MSBNK-Eawag-EQ284206
RECORD_TITLE: Deferasirox; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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: splash10-067i-4910000000-7092f8c0bcfae9c71d91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.62
53.0387 C4H5+ 1 53.0386 2.7
55.018 C3H3O+ 1 55.0178 3.43
63.023 C5H3+ 1 63.0229 1.01
64.0182 C4H2N+ 1 64.0182 1.01
65.0386 C5H5+ 1 65.0386 0.82
66.0464 C5H6+ 1 66.0464 -0.78
68.0131 C3H2NO+ 1 68.0131 0.29
75.0229 C6H3+ 1 75.0229 -0.09
77.0386 C6H5+ 1 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 0.95
78.0464 C6H6+ 1 78.0464 0.49
79.0417 C5H5N+ 1 79.0417 0.5
79.0544 C6H7+ 1 79.0542 1.81
80.0495 C5H6N+ 1 80.0495 0.68
81.0335 C5H5O+ 1 81.0335 0.48
89.0386 C7H5+ 1 89.0386 0.26
90.0339 C6H4N+ 1 90.0338 0.27
91.0417 C6H5N+ 1 91.0417 0.54
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.26
93.0336 C6H5O+ 1 93.0335 0.85
93.0573 C6H7N+ 1 93.0573 -0.22
94.0287 C5H4NO+ 1 94.0287 -0.43
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.3
96.0443 C5H6NO+ 1 96.0444 -0.42
102.0339 C7H4N+ 1 102.0338 0.44
103.018 C7H3O+ 1 103.0178 1.25
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.23
105.0336 C7H5O+ 1 105.0335 0.85
105.0447 C6H5N2+ 1 105.0447 0.05
106.0415 C7H6O+ 1 106.0413 1.64
107.0365 C6H5NO+ 1 107.0366 -0.89
107.0492 C7H7O+ 1 107.0491 0.64
107.0605 C6H7N2+ 1 107.0604 0.8
108.0444 C6H6NO+ 1 108.0444 0.37
109.0286 C6H5O2+ 1 109.0284 1.51
109.0523 C6H7NO+ 1 109.0522 0.5
110.06 C6H8NO+ 1 110.06 -0.28
111.0441 C6H7O2+ 1 111.0441 0.49
115.0542 C9H7+ 1 115.0542 0.12
116.0496 C8H6N+ 1 116.0495 0.9
117.0573 C8H7N+ 1 117.0573 0.34
118.0288 C7H4NO+ 1 118.0287 0.25
118.0525 C7H6N2+ 1 118.0525 -0.25
119.0129 C7H3O2+ 1 119.0128 1.21
119.0365 C7H5NO+ 1 119.0366 -0.88
119.0604 C7H7N2+ 1 119.0604 0.21
120.0444 C7H6NO+ 1 120.0444 0.16
121.0284 C7H5O2+ 1 121.0284 -0.21
121.0398 C6H5N2O+ 1 121.0396 1.08
124.052 C7H8O2+ 1 124.0519 0.8
126.0549 C6H8NO2+ 1 126.055 -0.44
127.0542 C10H7+ 1 127.0542 0.03
128.0494 C9H6N+ 1 128.0495 -0.51
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.1
130.0401 C7H4N3+ 1 130.04 0.59
130.0652 C9H8N+ 1 130.0651 0.8
131.0606 C8H7N2+ 1 131.0604 1.87
132.0446 C8H6NO+ 1 132.0444 1.66
134.0476 C7H6N2O+ 1 134.0475 1.16
135.0555 C7H7N2O+ 1 135.0553 1.63
136.0394 C7H6NO2+ 1 136.0393 0.77
137.0471 C7H7NO2+ 1 137.0471 -0.15
139.0391 C7H7O3+ 1 139.039 1.22
139.0542 C11H7+ 1 139.0542 0.1
140.0494 C10H6N+ 1 140.0495 -0.25
141.0573 C10H7N+ 1 141.0573 -0.36
141.0698 C11H9+ 1 141.0699 -0.4
142.0654 C10H8N+ 1 142.0651 1.79
143.0731 C10H9N+ 1 143.073 0.9
145.0394 C8H5N2O+ 1 145.0396 -1.3
145.0649 C10H9O+ 1 145.0648 0.47
146.06 C9H8NO+ 1 146.06 -0.21
148.0394 C8H6NO2+ 1 148.0393 0.37
149.0346 C7H5N2O2+ 1 149.0346 0.38
152.0621 C12H8+ 1 152.0621 0.52
153.0572 C11H7N+ 1 153.0573 -0.79
153.0699 C12H9+ 1 153.0699 0.41
154.0651 C11H8N+ 1 154.0651 -0.1
154.0777 C12H10+ 1 154.0777 -0.21
155.0491 C11H7O+ 1 155.0491 -0.14
155.0603 C10H7N2+ 1 155.0604 -0.48
155.073 C11H9N+ 1 155.073 0.64
155.0856 C12H11+ 1 155.0855 0.15
156.0684 C10H8N2+ 1 156.0682 1.54
156.0807 C11H10N+ 1 156.0808 -0.16
163.05 C8H7N2O2+ 1 163.0502 -1.25
164.0495 C12H6N+ 1 164.0495 0.21
164.0619 C13H8+ 1 164.0621 -0.68
165.0574 C12H7N+ 1 165.0573 0.42
165.0699 C13H9+ 1 165.0699 0.2
166.0651 C12H8N+ 1 166.0651 0.15
167.073 C12H9N+ 1 167.073 0.24
168.0568 C12H8O+ 1 168.057 -1.23
168.0682 C11H8N2+ 1 168.0682 -0.06
168.0805 C12H10N+ 1 168.0808 -1.34
169.0648 C12H9O+ 1 169.0648 0.29
169.076 C11H9N2+ 1 169.076 -0.03
170.0601 C11H8NO+ 1 170.06 0.35
177.0571 C13H7N+ 1 177.0573 -1.08
178.0651 C13H8N+ 1 178.0651 -0.42
179.0604 C12H7N2+ 1 179.0604 0.03
179.0727 C13H9N+ 1 179.073 -1.18
180.057 C13H8O+ 1 180.057 0.35
180.0685 C12H8N2+ 1 180.0682 1.61
180.0806 C13H10N+ 1 180.0808 -1.2
181.065 C13H9O+ 1 181.0648 0.93
181.0761 C12H9N2+ 1 181.076 0.19
182.0602 C12H8NO+ 1 182.06 0.66
182.0839 C12H10N2+ 1 182.0838 0.39
183.068 C12H9NO+ 1 183.0679 0.57
183.0917 C12H11N2+ 1 183.0917 0.03
184.0636 C11H8N2O+ 1 184.0631 2.53
184.0757 C12H10NO+ 1 184.0757 0.27
187.0626 C11H9NO2+ 1 187.0628 -1.18
191.0604 C13H7N2+ 1 191.0604 0.13
192.0682 C13H8N2+ 1 192.0682 -0.15
193.0524 C13H7NO+ 1 193.0522 0.96
193.0762 C13H9N2+ 1 193.076 0.65
194.0601 C13H8NO+ 1 194.06 0.1
194.0844 C13H10N2+ 1 194.0838 2.89
195.068 C13H9NO+ 1 195.0679 0.74
196.0757 C13H10NO+ 1 196.0757 0.1
197.0602 C13H9O2+ 1 197.0597 2.51
197.0832 C13H11NO+ 1 197.0835 -1.5
200.0707 C12H10NO2+ 1 200.0706 0.42
206.0603 C14H8NO+ 1 206.06 1.45
207.0685 C14H9NO+ 1 207.0679 2.97
208.0633 C13H8N2O+ 1 208.0631 0.7
208.0758 C14H10NO+ 1 208.0757 0.38
209.071 C13H9N2O+ 1 209.0709 0.48
210.0554 C13H8NO2+ 1 210.055 1.93
210.0789 C13H10N2O+ 1 210.0788 0.88
211.0628 C13H9NO2+ 1 211.0628 0.19
211.0859 C13H11N2O+ 1 211.0866 -3.22
212.0708 C13H10NO2+ 1 212.0706 0.83
212.0814 C12H10N3O+ 1 212.0818 -1.97
221.0715 C14H9N2O+ 1 221.0709 2.72
222.0551 C14H8NO2+ 1 222.055 0.83
224.0712 C14H10NO2+ 1 224.0706 2.61
225.0557 C14H9O3+ 1 225.0546 4.84
225.0661 C13H9N2O2+ 1 225.0659 1.09
225.079 C14H11NO2+ 1 225.0784 2.53
225.0891 C13H11N3O+ 1 225.0897 -2.41
226.0739 C13H10N2O2+ 1 226.0737 0.89
227.0581 C13H9NO3+ 1 227.0577 1.92
227.0816 C13H11N2O2+ 1 227.0815 0.25
237.0665 C14H9N2O2+ 1 237.0659 2.56
239.0581 C14H9NO3+ 1 239.0577 1.65
240.0656 C14H10NO3+ 1 240.0655 0.21
253.0855 C16H13O3+ 2 253.0859 -1.74
254.0963 C19H12N+ 1 254.0964 -0.38
255.0764 C14H11N2O3+ 1 255.0764 -0.15
258.1037 C17H12N3+ 2 258.1026 4.25
272.1062 C19H14NO+ 1 272.107 -3.05
281.0953 C19H11N3+ 2 281.0947 1.85
282.1035 C21H14O+ 2 282.1039 -1.62
298.0973 C19H12N3O+ 1 298.0975 -0.7
300.1138 C19H14N3O+ 2 300.1131 2.14
303.1139 C19H15N2O2+ 1 303.1128 3.52
310.0989 C20H12N3O+ 1 310.0975 4.52
327.1006 C20H13N3O2+ 1 327.1002 1.23
328.109 C20H14N3O2+ 1 328.1081 2.86
344.1043 C20H14N3O3+ 1 344.103 3.93
346.1189 C20H16N3O3+ 1 346.1186 0.79
374.114 C21H16N3O4+ 1 374.1135 1.2
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
53.0023 181225.7 4
53.0387 754423.4 16
55.018 108020.8 2
63.023 3078743.4 69
64.0182 228110.9 5
65.0386 44446411.7 999
66.0464 474191.1 10
68.0131 1041643.9 23
75.0229 1510973.6 33
77.0386 966781.3 21
78.0339 430497.2 9
78.0464 7617961.2 171
79.0417 580771.8 13
79.0544 176419.1 3
80.0495 17995106.1 404
81.0335 13555905.6 304
89.0386 267954.6 6
90.0339 8321125.1 187
91.0417 2259840.3 50
91.0543 166098.1 3
92.0495 14059481.8 316
93.0336 1412958.3 31
93.0573 1040785.6 23
94.0287 475123.1 10
94.0414 175785.9 3
95.0492 4949409.4 111
96.0443 633889.1 14
102.0339 647347.8 14
103.018 453169.4 10
103.0543 516973.1 11
104.0495 838532.9 18
105.0336 1635263 36
105.0447 1500100.9 33
106.0415 121820.5 2
107.0365 239883.3 5
107.0492 599275.1 13
107.0605 201363.8 4
108.0444 37230615.9 836
109.0286 178383.5 4
109.0523 214249 4
110.06 569696.2 12
111.0441 2136246.4 48
115.0542 3386860.5 76
116.0496 210943.2 4
117.0573 986885.3 22
118.0288 1932096.3 43
118.0525 1532233.5 34
119.0129 182728 4
119.0365 1318051.3 29
119.0604 554128.7 12
120.0444 25219863.5 566
121.0284 2434830.5 54
121.0398 1003012.9 22
124.052 263225.4 5
126.0549 151915.6 3
127.0542 828732 18
128.0494 585734.9 13
128.0621 4774713.8 107
129.0699 4656849.1 104
130.0401 2886594.6 64
130.0652 489492.1 11
131.0606 452857.3 10
132.0446 206836.2 4
134.0476 571551.6 12
135.0555 265720.5 5
136.0394 2137470.5 48
137.0471 729379.9 16
139.0391 804114.7 18
139.0542 4945050.7 111
140.0494 3514790.5 79
141.0573 190519.4 4
141.0698 1239424.8 27
142.0654 174240.8 3
143.0731 499884.5 11
145.0394 133084 2
145.0649 2526433.8 56
146.06 442234.5 9
148.0394 2040451.4 45
149.0346 1325554.9 29
152.0621 5961260 133
153.0572 502523.8 11
153.0699 6601943.8 148
154.0651 8267157.9 185
154.0777 1607826.4 36
155.0491 243468.2 5
155.0603 1810627.4 40
155.073 2202553.7 49
155.0856 142039.2 3
156.0684 885799.1 19
156.0807 3209508.4 72
163.05 359163.9 8
164.0495 1058882.3 23
164.0619 125232.6 2
165.0574 673350.4 15
165.0699 1824715.6 41
166.0651 9556044 214
167.073 8470061.2 190
168.0568 505881.2 11
168.0682 2856538.5 64
168.0805 1475564.4 33
169.0648 1724950.7 38
169.076 895519.3 20
170.0601 552862.3 12
177.0571 128409.4 2
178.0651 583168.1 13
179.0604 723921.9 16
179.0727 768520.5 17
180.057 190611.9 4
180.0685 1007543.3 22
180.0806 1338321.6 30
181.065 5979907.3 134
181.0761 9952330.8 223
182.0602 2884846.8 64
182.0839 12735294.8 286
183.068 4330049 97
183.0917 3914954.4 87
184.0636 179205.9 4
184.0757 3306289.3 74
187.0626 121532.7 2
191.0604 677340.6 15
192.0682 3470098.4 77
193.0524 570778.4 12
193.0762 753269.9 16
194.0601 1852737.3 41
194.0844 196165 4
195.068 194028.8 4
196.0757 6526718.4 146
197.0602 190676.2 4
197.0832 152032.9 3
200.0707 532320.4 11
206.0603 434836.9 9
207.0685 270786.3 6
208.0633 1690114 37
208.0758 173100.9 3
209.071 3039387.4 68
210.0554 924332.2 20
210.0789 1705271.2 38
211.0628 5232013.1 117
211.0859 1186617.1 26
212.0708 822068.9 18
212.0814 176541.3 3
221.0715 149949.1 3
222.0551 719061.1 16
224.0712 927663.4 20
225.0557 202962.7 4
225.0661 580517.1 13
225.079 226866 5
225.0891 864772.1 19
226.0739 1082061.5 24
227.0581 129512 2
227.0816 987365.3 22
237.0665 216218.7 4
239.0581 719562.3 16
240.0656 6186074.4 139
253.0855 132664.6 2
254.0963 327603.8 7
255.0764 1361732.7 30
258.1037 165655.2 3
272.1062 176463.1 3
281.0953 165310.8 3
282.1035 189043.3 4
298.0973 201656.8 4
300.1138 600751.2 13
303.1139 235364.6 5
310.0989 248045.6 5
327.1006 170394.5 3
328.109 238791.3 5
344.1043 221304.4 4
346.1189 220166.6 4
374.114 206547.4 4
//
