ACCESSION: MSBNK-Eawag-EQ279406
RECORD_TITLE: Losartan; 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 2794
CH$NAME: Losartan
CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H23ClN6O
CH$EXACT_MASS: 421.15436
CH$SMILES: Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3[nH]nnn3)cc4)CCCC
CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
CH$LINK: CAS
114798-26-4
CH$LINK: CHEBI
6541
CH$LINK: KEGG
C07072
CH$LINK: PUBCHEM
CID:3961
CH$LINK: INCHIKEY
PSIFNNKUMBGKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3824
CH$LINK: COMPTOX
DTXSID7023227
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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.1691
MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695
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$SPLASH: splash10-0pxu-0920000000-9adf4aef59fc1545fea6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -0.72
52.0182 C3H2N+ 1 52.0182 -0.3
53.0386 C4H5+ 1 53.0386 -0.12
54.0338 C3H4N+ 1 54.0338 -1.21
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 -0.47
60.9839 C2H2Cl+ 1 60.984 -0.89
61.9792 CHClN+ 1 61.9792 0.11
63.0228 C5H3+ 1 63.0229 -2.32
65.0384 C5H5+ 1 65.0386 -2.1
67.0416 C4H5N+ 1 67.0417 -1.2
67.0542 C5H7+ 1 67.0542 -0.84
74.9994 C3H4Cl+ 1 74.9996 -2.06
75.0228 C6H3+ 1 75.0229 -1.95
75.9948 C2H3ClN+ 1 75.9949 -0.96
77.0385 C6H5+ 1 77.0386 -1.38
78.0338 C5H4N+ 1 78.0338 -0.84
79.0289 C4H3N2+ 1 79.0291 -1.58
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.94
81.0334 C5H5O+ 1 81.0335 -0.76
81.0698 C6H9+ 1 81.0699 -0.82
82.0651 C5H8N+ 1 82.0651 -0.43
83.0854 C6H11+ 1 83.0855 -1.41
84.0808 C5H10N+ 1 84.0808 0.17
87.9948 C3H3ClN+ 1 87.9949 -0.26
89.0026 C3H4ClN+ 2 89.0027 -0.54
89.0384 C7H5+ 1 89.0386 -1.87
90.0464 C7H6+ 1 90.0464 -0.13
91.0542 C7H7+ 1 91.0542 0.15
93.0447 C5H5N2+ 1 93.0447 -0.37
93.0572 C6H7N+ 1 93.0573 -0.65
95.0491 C6H7O+ 1 95.0491 -0.33
96.0444 C5H6NO+ 1 96.0444 0
102.0105 C4H5ClN+ 2 102.0105 -0.13
102.0337 C7H4N+ 1 102.0338 -1.23
103.0543 C8H7+ 1 103.0542 0.32
104.0494 C7H6N+ 1 104.0495 -0.73
105.0447 C6H5N2+ 1 105.0447 -0.42
107.0603 C6H7N2+ 1 107.0604 -0.23
108.0807 C7H10N+ 1 108.0808 -0.24
113.0385 C9H5+ 1 113.0386 -0.59
114.0337 C8H4N+ 1 114.0338 -0.84
114.0464 C9H6+ 1 114.0464 -0.01
115.0057 C4H4ClN2+ 2 115.0058 -0.89
115.0542 C9H7+ 1 115.0542 -0.41
116.0495 C8H6N+ 1 116.0495 0.38
117.0573 C8H7N+ 1 117.0573 -0.18
120.0443 C7H6NO+ 2 120.0444 -0.92
122.06 C7H8NO+ 2 122.06 -0.66
125.0385 C10H5+ 1 125.0386 -0.29
126.0462 C10H6+ 1 126.0464 -1.76
127.0542 C10H7+ 1 127.0542 -0.6
128.0494 C9H6N+ 1 128.0495 -0.67
128.062 C10H8+ 1 128.0621 -0.4
129.0214 C5H6ClN2+ 2 129.0214 -0.17
129.0446 C8H5N2+ 1 129.0447 -0.73
129.0574 C9H7N+ 1 129.0573 0.54
129.0697 C10H9+ 1 129.0699 -1.37
130.04 C7H4N3+ 1 130.04 -0.18
130.0652 C9H8N+ 1 130.0651 0.49
131.0603 C8H7N2+ 1 131.0604 -0.8
135.0916 C8H11N2+ 1 135.0917 -0.18
138.0462 C11H6+ 1 138.0464 -1.39
139.0542 C11H7+ 1 139.0542 -0.34
140.0494 C10H6N+ 1 140.0495 -0.4
141.0213 C6H6ClN2+ 2 141.0214 -0.87
141.0571 C10H7N+ 1 141.0573 -1.49
141.0696 C11H9+ 1 141.0699 -1.75
142.0292 C6H7ClN2+ 2 142.0292 0.02
144.0574 C7H11ClN+ 2 144.0575 -0.72
145.0647 C10H9O+ 2 145.0648 -0.7
146.06 C9H8NO+ 2 146.06 0.07
149.0383 C12H5+ 1 149.0386 -1.99
150.0464 C12H6+ 1 150.0464 -0.21
151.0542 C12H7+ 1 151.0542 -0.04
152.062 C12H8+ 1 152.0621 -0.27
153.0573 C11H7N+ 1 153.0573 -0.27
153.0698 C12H9+ 1 153.0699 -0.44
154.0651 C11H8N+ 1 154.0651 -0.3
155.0492 C8H10ClN+ 2 155.0496 -2.83
155.0603 C10H7N2+ 1 155.0604 -0.61
155.0854 C12H11+ 1 155.0855 -0.82
156.0569 C11H8O+ 2 156.057 -0.68
162.0464 C13H6+ 1 162.0464 0.05
163.0542 C13H7+ 1 163.0542 -0.35
164.0495 C12H6N+ 1 164.0495 -0.16
164.0618 C13H8+ 1 164.0621 -1.47
165.0698 C13H9+ 1 165.0699 -0.28
166.0651 C12H8N+ 1 166.0651 -0.28
166.0776 C13H10+ 1 166.0777 -0.67
167.0729 C12H9N+ 1 167.073 -0.36
168.057 C12H8O+ 2 168.057 0.26
168.0682 C11H8N2+ 1 168.0682 0.06
169.0647 C12H9O+ 2 169.0648 -0.36
170.0599 C11H8NO+ 2 170.06 -0.59
171.0684 C8H12ClN2+ 2 171.0684 0.1
176.0492 C13H6N+ 1 176.0495 -1.74
176.0619 C14H8+ 1 176.0621 -0.92
177.0573 C13H7N+ 1 177.0573 0
178.0651 C13H8N+ 1 178.0651 -0.14
178.0769 C14H10+ 1 178.0777 -4.33
179.0607 C12H7N2+ 1 179.0604 1.93
179.0728 C13H9N+ 1 179.073 -0.62
180.0807 C13H10N+ 1 180.0808 -0.42
181.0759 C12H9N2+ 1 181.076 -0.8
182.06 C12H8NO+ 2 182.06 -0.22
183.0678 C12H9NO+ 2 183.0679 -0.47
183.0803 C13H11O+ 2 183.0804 -0.83
185.0472 C8H10ClN2O+ 2 185.0476 -2.42
187.0539 C15H7+ 1 187.0542 -1.48
188.0494 C14H6N+ 1 188.0495 -0.51
189.0573 C14H7N+ 1 189.0573 -0.16
189.0695 C15H9+ 1 189.0699 -1.78
190.065 C14H8N+ 1 190.0651 -0.45
191.0602 C13H7N2+ 1 191.0604 -0.7
191.0728 C14H9N+ 1 191.073 -0.74
192.0681 C13H8N2+ 1 192.0682 -0.68
192.0805 C14H10N+ 1 192.0808 -1.44
193.0521 C13H7NO+ 2 193.0522 -0.86
194.06 C13H8NO+ 2 194.06 -0.21
196.0521 C10H11ClNO+ 1 196.0524 -1.52
196.0756 C13H10NO+ 2 196.0757 -0.51
201.0574 C15H7N+ 1 201.0573 0.54
202.0646 C15H8N+ 1 202.0651 -2.45
203.0727 C15H9N+ 1 203.073 -1.19
204.0556 C13H6N3+ 1 204.0556 -0.31
204.0679 C14H8N2+ 1 204.0682 -1.62
204.0807 C15H10N+ 1 204.0808 -0.22
205.076 C14H9N2+ 1 205.076 -0.02
206.0838 C14H10N2+ 1 206.0838 -0.39
207.0679 C14H9NO+ 2 207.0679 0.41
207.0916 C14H11N2+ 1 207.0917 -0.41
211.0628 C10H12ClN2O+ 2 211.0633 -1.98
212.0501 C16H6N+ 1 212.0495 2.76
213.0572 C16H7N+ 1 213.0573 -0.38
214.0651 C16H8N+ 1 214.0651 -0.35
215.0602 C15H7N2+ 1 215.0604 -0.91
215.0726 C16H9N+ 1 215.073 -1.77
216.0805 C16H10N+ 1 216.0808 -1.18
217.0768 C14H14Cl+ 2 217.0779 -4.86
217.0884 C16H11N+ 1 217.0886 -0.92
218.0839 C15H10N2+ 1 218.0838 0
219.0912 C15H11N2+ 1 219.0917 -2.35
220.0755 C15H10NO+ 2 220.0757 -0.82
221.0469 C11H10ClN2O+ 2 221.0476 -3.15
221.0712 C14H9N2O+ 2 221.0709 1
229.0756 C16H9N2+ 1 229.076 -1.98
231.0914 C16H11N2+ 1 231.0917 -1.06
239.0599 C17H7N2+ 1 239.0604 -1.82
240.0681 C17H8N2+ 1 240.0682 -0.54
241.0761 C17H9N2+ 1 241.076 0.31
242.0835 C17H10N2+ 1 242.0838 -1.61
243.0914 C17H11N2+ 1 243.0917 -1.29
253.0757 C18H9N2+ 1 253.076 -1.16
256.0866 C17H10N3+ 1 256.0869 -1.23
257.0949 C17H11N3+ 2 257.0947 0.51
259.0864 C17H11N2O+ 3 259.0866 -0.62
280.0878 C19H10N3+ 3 280.0869 3.2
281.0954 C19H11N3+ 3 281.0947 2.28
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
50.0151 792902.1 7
51.0229 772317.8 6
52.0182 326262.8 2
53.0386 3235428.8 28
54.0338 1121588.4 9
55.0542 2981140.2 26
57.0699 964844.4 8
60.9839 659424.8 5
61.9792 113051.8 1
63.0228 713970.4 6
65.0384 504020.2 4
67.0416 538596.9 4
67.0542 1178186.6 10
74.9994 150802.3 1
75.0228 465652.1 4
75.9948 168889.1 1
77.0385 4557898.5 40
78.0338 730593.9 6
79.0289 350802.9 3
79.0542 2206900.2 19
80.0494 8893726 78
81.0334 182262.4 1
81.0698 629163.4 5
82.0651 173075 1
83.0854 486479.7 4
84.0808 572802.8 5
87.9948 1160227.2 10
89.0026 1648622.8 14
89.0384 702497 6
90.0464 174450.4 1
91.0542 768373.4 6
93.0447 458486.2 4
93.0572 679469.8 6
95.0491 9545174 84
96.0444 1510756 13
102.0105 1811965.8 16
102.0337 790537.4 7
103.0543 703092.2 6
104.0494 799063.1 7
105.0447 4877349 43
107.0603 835020.1 7
108.0807 1592010.6 14
113.0385 970973.8 8
114.0337 135978.3 1
114.0464 590921.8 5
115.0057 477189.4 4
115.0542 4391027.5 38
116.0495 823714.4 7
117.0573 1260335.9 11
120.0443 560596.3 4
122.06 128208 1
125.0385 374522.1 3
126.0462 299559.6 2
127.0542 1808373.4 16
128.0494 2571771 22
128.062 1257923.1 11
129.0214 1076444.8 9
129.0446 3242812 28
129.0574 295324.2 2
129.0697 581821.3 5
130.04 2464099.8 21
130.0652 304435.3 2
131.0603 180734.4 1
135.0916 590649.1 5
138.0462 1114389 9
139.0542 5317146.5 47
140.0494 13598666 120
141.0213 846632.4 7
141.0571 1319337.9 11
141.0696 384803.6 3
142.0292 11434312 101
144.0574 339160.3 3
145.0647 2481553.5 21
146.06 684812.8 6
149.0383 114601.9 1
150.0464 1843010.5 16
151.0542 8590542 76
152.062 75904776 672
153.0573 2686204.2 23
153.0698 19399756 171
154.0651 4296984.5 38
155.0492 521114.8 4
155.0603 5057465 44
155.0854 354423.7 3
156.0569 396773.2 3
162.0464 561414.1 4
163.0542 19952832 176
164.0495 9808192 86
164.0618 5098306.5 45
165.0698 40963908 363
166.0651 7095467.5 62
166.0776 685783.1 6
167.0729 6979038.5 61
168.057 1957171.9 17
168.0682 2074309.5 18
169.0647 25375982 224
170.0599 1829292.1 16
171.0684 668291.2 5
176.0492 143117.7 1
176.0619 369974 3
177.0573 12677663 112
178.0651 23190124 205
178.0769 4399257 38
179.0607 11551667 102
179.0728 37291576 330
180.0807 35075168 310
181.0759 1819450.9 16
182.06 987196.8 8
183.0678 2308768 20
183.0803 313876.7 2
185.0472 541624.2 4
187.0539 550927.1 4
188.0494 1826165.1 16
189.0573 4410782.5 39
189.0695 665091.9 5
190.065 37331432 330
191.0602 5136758 45
191.0728 4488446.5 39
192.0681 25033726 221
192.0805 3054881.5 27
193.0521 1208912.2 10
194.06 2640608 23
196.0521 568795.9 5
196.0756 7104637.5 62
201.0574 319499.3 2
202.0646 127850.5 1
203.0727 351341 3
204.0556 647494.1 5
204.0679 280250.1 2
204.0807 373176.8 3
205.076 112703256 999
206.0838 9720783 86
207.0679 1638424.2 14
207.0916 1403111.6 12
211.0628 1246954.9 11
212.0501 116110.1 1
213.0572 176099.7 1
214.0651 7398848 65
215.0602 1141320.1 10
215.0726 605944.5 5
216.0805 1407044.9 12
217.0768 243756.2 2
217.0884 475171.8 4
218.0839 364222.9 3
219.0912 150630.3 1
220.0755 299270.8 2
221.0469 725186.2 6
221.0712 127375.4 1
229.0756 572267.8 5
231.0914 125339.1 1
239.0599 964728.2 8
240.0681 554512.2 4
241.0761 1120057.9 9
242.0835 762632.7 6
243.0914 134271.2 1
253.0757 170421.9 1
256.0866 148679.3 1
257.0949 178161.7 1
259.0864 346685.5 3
280.0878 511599.2 4
281.0954 153331.7 1
//
