ACCESSION: MSBNK-Eawag-EQ279408
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0wmi-2900000000-ab9304c8cebc201d0178
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.13
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 -0.59
53.0386 C4H5+ 1 53.0386 -0.12
53.9974 C2NO+ 1 53.9974 -0.74
54.0338 C3H4N+ 1 54.0338 -0.29
55.0177 C3H3O+ 1 55.0178 -1.84
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 0.23
60.9839 C2H2Cl+ 1 60.984 -0.56
61.0072 C5H+ 1 61.0073 -1.09
61.9792 CHClN+ 1 61.9792 -0.21
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -0.71
64.0307 C5H4+ 1 64.0308 -0.65
65.0022 C4HO+ 1 65.0022 -0.32
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.63
67.0416 C4H5N+ 1 67.0417 -0.16
67.0542 C5H7+ 1 67.0542 -0.99
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -1.02
76.0181 C5H2N+ 1 76.0182 -1.12
76.0306 C6H4+ 1 76.0308 -1.34
77.0385 C6H5+ 1 77.0386 -1.25
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 -0.53
79.0541 C6H7+ 1 79.0542 -1.22
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.26
86.015 C7H2+ 1 86.0151 -1.3
87.0229 C7H3+ 1 87.0229 -0.53
87.9949 C3H3ClN+ 1 87.9949 0.76
88.0182 C6H2N+ 1 88.0182 -0.18
88.0307 C7H4+ 1 88.0308 -0.93
89.0385 C7H5+ 1 89.0386 -0.52
90.0339 C6H4N+ 1 90.0338 1.05
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 0.04
92.0496 C6H6N+ 1 92.0495 1.13
93.0573 C6H7N+ 1 93.0573 0.32
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.33
96.0443 C5H6NO+ 1 96.0444 -0.73
98.015 C8H2+ 1 98.0151 -0.63
99.0229 C8H3+ 1 99.0229 -0.57
100.0181 C7H2N+ 1 100.0182 -0.35
100.0307 C8H4+ 1 100.0308 -0.02
101.0261 C7H3N+ 1 101.026 0.98
101.0386 C8H5+ 1 101.0386 -0.16
102.0338 C7H4N+ 1 102.0338 0.04
102.0464 C8H6+ 1 102.0464 -0.31
103.0416 C7H5N+ 1 103.0417 -0.78
103.0541 C8H7+ 1 103.0542 -1.03
104.0493 C7H6N+ 1 104.0495 -1.69
105.0447 C6H5N2+ 1 105.0447 -0.23
107.0602 C6H7N2+ 1 107.0604 -1.44
108.0803 C7H10N+ 1 108.0808 -3.94
110.0151 C9H2+ 1 110.0151 -0.47
111.023 C9H3+ 1 111.0229 0.48
112.0182 C8H2N+ 1 112.0182 -0.23
112.0307 C9H4+ 1 112.0308 -0.73
113.0385 C9H5+ 1 113.0386 -0.59
114.0338 C8H4N+ 1 114.0338 0.04
114.0464 C9H6+ 1 114.0464 0.16
115.0542 C9H7+ 1 115.0542 -0.23
116.0495 C8H6N+ 1 116.0495 0.04
117.0572 C8H7N+ 1 117.0573 -0.69
118.0413 C8H6O+ 2 118.0413 0.29
119.0492 C8H7O+ 2 119.0491 0.41
120.0208 C4H7ClNO+ 1 120.0211 -2.07
120.0443 C7H6NO+ 2 120.0444 -0.34
122.015 C10H2+ 1 122.0151 -1.08
123.023 C10H3+ 1 123.0229 0.35
124.0182 C9H2N+ 1 124.0182 0.04
124.0307 C10H4+ 1 124.0308 -0.17
125.0386 C10H5+ 1 125.0386 -0.05
126.0464 C10H6+ 1 126.0464 -0.25
127.0416 C9H5N+ 1 127.0417 -0.32
127.0542 C10H7+ 1 127.0542 -0.37
128.0494 C9H6N+ 1 128.0495 -0.51
128.062 C10H8+ 1 128.0621 -0.17
129.0446 C8H5N2+ 1 129.0447 -0.73
129.0574 C9H7N+ 1 129.0573 0.69
130.0399 C7H4N3+ 1 130.04 -0.33
130.0649 C9H8N+ 1 130.0651 -1.66
132.0443 C8H6NO+ 2 132.0444 -0.46
132.0569 C9H8O+ 2 132.057 -0.58
136.0308 C11H4+ 1 136.0308 0.36
137.0385 C11H5+ 1 137.0386 -0.19
138.0339 C10H4N+ 1 138.0338 0.32
138.0463 C11H6+ 1 138.0464 -0.52
139.0542 C11H7+ 1 139.0542 -0.34
140.0494 C10H6N+ 1 140.0495 -0.4
141.0213 C6H6ClN2+ 2 141.0214 -1.08
141.0574 C10H7N+ 1 141.0573 0.56
142.0289 C6H7ClN2+ 2 142.0292 -2.23
142.0413 C10H6O+ 2 142.0413 -0.33
143.049 C10H7O+ 2 143.0491 -0.64
145.0648 C10H9O+ 2 145.0648 0.06
146.0599 C9H8NO+ 2 146.06 -0.62
149.0386 C12H5+ 1 149.0386 0.36
150.0464 C12H6+ 1 150.0464 -0.08
151.0417 C11H5N+ 1 151.0417 0.06
151.0542 C12H7+ 1 151.0542 -0.18
152.0495 C11H6N+ 1 152.0495 0.16
152.062 C12H8+ 1 152.0621 -0.27
153.0445 C10H5N2+ 1 153.0447 -1.27
153.0572 C11H7N+ 1 153.0573 -0.4
153.0697 C12H9+ 1 153.0699 -1.22
154.04 C9H4N3+ 1 154.04 0.37
154.0652 C11H8N+ 1 154.0651 0.55
155.0499 C8H10ClN+ 1 155.0496 1.88
155.0603 C10H7N2+ 1 155.0604 -0.61
156.0441 C10H6NO+ 1 156.0444 -1.99
156.057 C11H8O+ 2 156.057 0.09
157.0522 C10H7NO+ 2 157.0522 -0.03
161.0385 C13H5+ 1 161.0386 -0.17
162.0339 C12H4N+ 1 162.0338 0.21
162.0463 C13H6+ 1 162.0464 -0.44
163.0542 C13H7+ 1 163.0542 -0.35
164.0494 C12H6N+ 1 164.0495 -0.28
164.0618 C13H8+ 1 164.0621 -1.78
165.0446 C11H5N2+ 1 165.0447 -0.51
165.0698 C13H9+ 1 165.0699 -0.28
166.0411 C12H6O+ 2 166.0413 -1.18
166.0529 C11H6N2+ 1 166.0525 2.11
166.0651 C12H8N+ 1 166.0651 -0.4
167.049 C12H7O+ 2 167.0491 -0.97
167.073 C12H9N+ 1 167.073 0.12
168.0569 C12H8O+ 2 168.057 -0.28
169.0647 C12H9O+ 2 169.0648 -0.36
170.06 C11H8NO+ 2 170.06 -0.47
174.0464 C14H6+ 1 174.0464 0.16
175.0417 C13H5N+ 1 175.0417 0.11
176.0494 C13H6N+ 1 176.0495 -0.54
176.0619 C14H8+ 1 176.0621 -0.92
177.0573 C13H7N+ 1 177.0573 -0.23
178.0651 C13H8N+ 1 178.0651 -0.37
179.0603 C12H7N2+ 1 179.0604 -0.25
180.0558 C11H6N3+ 1 180.0556 0.98
180.0805 C13H10N+ 1 180.0808 -1.42
183.0553 C11H7N2O+ 2 183.0553 -0.05
183.0683 C9H12ClN2+ 2 183.0684 -0.29
183.0804 C13H11O+ 2 183.0804 -0.39
185.0474 C8H10ClN2O+ 1 185.0476 -1.17
185.0595 C7H10ClN4+ 2 185.0589 3.56
186.0331 C14H4N+ 1 186.0338 -4.17
186.0465 C15H6+ 1 186.0464 0.58
187.0415 C14H5N+ 1 187.0417 -1.02
187.0543 C15H7+ 1 187.0542 0.29
188.0494 C14H6N+ 1 188.0495 -0.4
189.0574 C14H7N+ 1 189.0573 0.26
189.0699 C15H9+ 1 189.0699 -0.09
190.065 C14H8N+ 1 190.0651 -0.66
191.0603 C13H7N2+ 1 191.0604 -0.5
192.068 C13H8N2+ 1 192.0682 -0.94
193.0522 C13H7NO+ 2 193.0522 -0.18
194.0361 C10H9ClNO+ 2 194.0367 -2.93
194.0601 C13H8NO+ 2 194.06 0.15
196.0519 C10H11ClNO+ 2 196.0524 -2.54
196.0756 C13H10NO+ 2 196.0757 -0.31
201.0575 C15H7N+ 1 201.0573 0.79
203.0604 C14H7N2+ 1 203.0604 0.03
204.0557 C13H6N3+ 1 204.0556 0.47
204.0673 C14H8N2+ 1 204.0682 -4.51
205.076 C14H9N2+ 1 205.076 -0.12
212.0495 C16H6N+ 1 212.0495 -0.03
214.0651 C16H8N+ 1 214.0651 -0.21
221.0472 C11H10ClN2O+ 2 221.0476 -1.8
239.0603 C17H7N2+ 1 239.0604 -0.48
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
50.0151 4241030.5 97
51.0229 3382751.8 77
52.0182 461172.2 10
53.0022 702353.7 16
53.0386 4950052.5 113
53.9974 108579.5 2
54.0338 2134550.8 49
55.0177 157035.4 3
55.0542 996119.8 22
57.0699 123544.7 2
60.9839 1843464.6 42
61.0072 534666.2 12
61.9792 911468.6 20
62.0151 2080296 47
63.0229 10043854 230
64.0181 399161.8 9
64.0307 151299.3 3
65.0022 290694.7 6
65.0385 3601715 82
66.0464 399433.9 9
67.0416 138147.3 3
67.0542 293480.1 6
74.015 2266991 52
75.0229 10115586 232
76.0181 1299347.8 29
76.0306 1565879.8 35
77.0385 6471388 148
78.0338 1042469.2 23
78.0464 2151267.5 49
79.0541 111932.5 2
80.0494 1800965 41
81.0335 459393.1 10
86.015 1214392.2 27
87.0229 4766902.5 109
87.9949 140178.4 3
88.0182 1157918.1 26
88.0307 1820128.6 41
89.0385 12051425 276
90.0339 818947.7 18
90.0464 1280541.6 29
91.0542 1754856 40
92.0496 91304.9 2
93.0573 111212.1 2
94.0413 277055.8 6
95.0491 11774133 270
96.0443 952468.9 21
98.015 1575543.8 36
99.0229 3522976 80
100.0181 318607.5 7
100.0307 657993.3 15
101.0261 87541 2
101.0386 1433585.9 32
102.0338 1157743.2 26
102.0464 4526759 103
103.0416 105147.3 2
103.0541 655746.3 15
104.0493 163713.2 3
105.0447 6448249.5 148
107.0602 161972.9 3
108.0803 76339.9 1
110.0151 387543.4 8
111.023 1402257.9 32
112.0182 501576.2 11
112.0307 286920 6
113.0385 12481345 286
114.0338 2892886.8 66
114.0464 1521564.2 34
115.0542 16743679 384
116.0495 951924.1 21
117.0572 654352.5 15
118.0413 301362.6 6
119.0492 1215773.9 27
120.0208 88231.1 2
120.0443 355165 8
122.015 119913.3 2
123.023 590953.9 13
124.0182 103518.7 2
124.0307 413534 9
125.0386 6055972.5 139
126.0464 14240452 327
127.0416 1374729.4 31
127.0542 5091141 116
128.0494 2653564.2 60
128.062 2621927.2 60
129.0446 4329873.5 99
129.0574 408709.6 9
130.0399 1405157.1 32
130.0649 97715 2
132.0443 360105.9 8
132.0569 631870.8 14
136.0308 72191.2 1
137.0385 7738140 177
138.0339 1796133.6 41
138.0463 2708813.8 62
139.0542 19160250 440
140.0494 15319105 351
141.0213 447802.6 10
141.0574 292266.9 6
142.0289 100079 2
142.0413 68548.4 1
143.049 1110799.8 25
145.0648 2768916.2 63
146.0599 586552.7 13
149.0386 1709643.1 39
150.0464 40526596 930
151.0417 1772825.2 40
151.0542 11496984 264
152.0495 2434517.8 55
152.062 43498040 999
153.0445 939608.8 21
153.0572 3868879.5 88
153.0697 400009.6 9
154.04 371395 8
154.0652 732887.8 16
155.0499 890958.1 20
155.0603 4777084 109
156.0441 83623.4 1
156.057 419567.3 9
157.0522 432995 9
161.0385 2977524 68
162.0339 451526.1 10
162.0463 3775510.8 86
163.0542 24692962 567
164.0494 17497674 401
164.0618 7645786 175
165.0446 1186474.1 27
165.0698 15476055 355
166.0411 158502.3 3
166.0529 118953.2 2
166.0651 1343564.5 30
167.049 679182.9 15
167.073 126199.5 2
168.0569 3438725.5 78
169.0647 42681436 980
170.06 4595784.5 105
174.0464 165012.5 3
175.0417 1334078.2 30
176.0494 463656.9 10
176.0619 2318080.2 53
177.0573 21489380 493
178.0651 13902500 319
179.0603 15315397 351
180.0558 774499.1 17
180.0805 355714.2 8
183.0553 306733.9 7
183.0683 96810.8 2
183.0804 327488.5 7
185.0474 581447.1 13
185.0595 677974 15
186.0331 76789.7 1
186.0465 111118.3 2
187.0415 372547.7 8
187.0543 507803.1 11
188.0494 8325658.5 191
189.0574 976237.5 22
189.0699 152336.4 3
190.065 4358916 100
191.0603 897782.3 20
192.068 139932.1 3
193.0522 414190.1 9
194.0361 787581.1 18
194.0601 2158131.8 49
196.0519 1737784.4 39
196.0756 2348059.2 53
201.0575 99697.5 2
203.0604 1042450.8 23
204.0557 1643802 37
204.0673 669360.8 15
205.076 4377487 100
212.0495 1133083.9 26
214.0651 870961.4 20
221.0472 83492.5 1
239.0603 120527.2 2
//
