ACCESSION: MSBNK-Eawag-EQ279409
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0j70-5900000000-efa87b7770206ac0ff3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.55
54.0338 C3H4N+ 1 54.0338 -0.1
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.67
60.9839 C2H2Cl+ 1 60.984 -0.4
61.0073 C5H+ 1 61.0073 -0.27
61.9792 CHClN+ 1 61.9792 -0.05
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.1
64.0181 C4H2N+ 1 64.0182 -1.18
64.0307 C5H4+ 1 64.0308 -0.65
65.0022 C4HO+ 1 65.0022 -0.02
65.0386 C5H5+ 1 65.0386 -0.41
66.0339 C4H4N+ 1 66.0338 0.98
66.0463 C5H6+ 1 66.0464 -1.54
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.73
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.71
78.0464 C6H6+ 1 78.0464 -0.41
80.0494 C5H6N+ 1 80.0495 -1.57
81.0335 C5H5O+ 1 81.0335 -0.14
86.0151 C7H2+ 1 86.0151 -0.6
87.0229 C7H3+ 1 87.0229 -0.07
88.0182 C6H2N+ 1 88.0182 -0.18
88.0307 C7H4+ 1 88.0308 -0.24
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 -0.06
90.0464 C7H6+ 1 90.0464 0.43
91.0542 C7H7+ 1 91.0542 -0.07
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.12
96.0443 C5H6NO+ 1 96.0444 -0.63
98.0151 C8H2+ 1 98.0151 -0.22
99.0229 C8H3+ 1 99.0229 -0.27
100.0181 C7H2N+ 1 100.0182 -0.65
100.0307 C8H4+ 1 100.0308 -0.32
101.0258 C7H3N+ 1 101.026 -1.79
101.0386 C8H5+ 1 101.0386 -0.07
102.0338 C7H4N+ 1 102.0338 0.04
102.0464 C8H6+ 1 102.0464 -0.11
103.0416 C7H5N+ 1 103.0417 -0.88
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.25
105.0447 C6H5N2+ 1 105.0447 -0.04
110.0151 C9H2+ 1 110.0151 -0.2
111.0229 C9H3+ 1 111.0229 -0.33
112.0182 C8H2N+ 1 112.0182 -0.14
112.0307 C9H4+ 1 112.0308 -0.37
113.0385 C9H5+ 1 113.0386 -0.41
114.0338 C8H4N+ 1 114.0338 -0.14
114.0463 C9H6+ 1 114.0464 -0.54
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.48
117.0572 C8H7N+ 1 117.0573 -0.6
118.0411 C8H6O+ 1 118.0413 -1.83
119.0491 C8H7O+ 2 119.0491 -0.01
120.0207 C4H7ClNO+ 1 120.0211 -2.82
120.0444 C7H6NO+ 2 120.0444 0.08
122.015 C10H2+ 1 122.0151 -1.08
123.0229 C10H3+ 1 123.0229 -0.46
124.0181 C9H2N+ 1 124.0182 -0.93
124.0308 C10H4+ 1 124.0308 0.15
125.0386 C10H5+ 1 125.0386 -0.05
126.0464 C10H6+ 1 126.0464 -0.01
127.0417 C9H5N+ 1 127.0417 0.07
127.0542 C10H7+ 1 127.0542 -0.29
128.0494 C9H6N+ 1 128.0495 -0.75
128.062 C10H8+ 1 128.0621 -0.17
129.0447 C8H5N2+ 1 129.0447 -0.35
130.0398 C7H4N3+ 1 130.04 -1.1
132.0446 C8H6NO+ 2 132.0444 1.82
132.057 C9H8O+ 2 132.057 0.48
136.0305 C11H4+ 1 136.0308 -2.14
137.0386 C11H5+ 1 137.0386 0.02
138.0338 C10H4N+ 1 138.0338 -0.19
138.0463 C11H6+ 1 138.0464 -0.74
139.0542 C11H7+ 1 139.0542 -0.12
140.0494 C10H6N+ 1 140.0495 -0.4
141.0576 C10H7N+ 1 141.0573 1.84
143.0491 C10H7O+ 2 143.0491 -0.08
145.0648 C10H9O+ 2 145.0648 0.13
146.06 C9H8NO+ 2 146.06 -0.55
149.0386 C12H5+ 1 149.0386 -0.04
150.0464 C12H6+ 1 150.0464 0.12
151.0416 C11H5N+ 1 151.0417 -0.27
151.0542 C12H7+ 1 151.0542 -0.24
152.0495 C11H6N+ 1 152.0495 -0.1
152.062 C12H8+ 1 152.0621 -0.14
153.0447 C10H5N2+ 1 153.0447 0.1
153.0573 C11H7N+ 1 153.0573 -0.07
154.0403 C9H4N3+ 1 154.04 1.92
155.0491 C8H10ClN+ 2 155.0496 -3.47
155.0604 C10H7N2+ 1 155.0604 -0.09
156.0571 C11H8O+ 2 156.057 0.54
161.0385 C13H5+ 1 161.0386 -0.17
162.0337 C12H4N+ 1 162.0338 -0.59
162.0464 C13H6+ 1 162.0464 -0.07
163.0542 C13H7+ 1 163.0542 -0.22
164.0495 C12H6N+ 1 164.0495 -0.1
164.0618 C13H8+ 1 164.0621 -1.29
165.0448 C11H5N2+ 1 165.0447 0.64
165.0699 C13H9+ 1 165.0699 -0.16
166.0411 C12H6O+ 2 166.0413 -1
166.0651 C12H8N+ 1 166.0651 -0.03
167.049 C12H7O+ 2 167.0491 -0.61
168.0569 C12H8O+ 2 168.057 -0.28
169.0648 C12H9O+ 2 169.0648 -0.19
170.0361 C8H9ClNO+ 2 170.0367 -3.4
170.06 C11H8NO+ 2 170.06 0.06
174.0467 C14H6+ 1 174.0464 1.48
175.0416 C13H5N+ 1 175.0417 -0.46
176.0497 C13H6N+ 1 176.0495 1.39
176.0619 C14H8+ 1 176.0621 -0.8
177.0573 C13H7N+ 1 177.0573 -0.17
178.0651 C13H8N+ 1 178.0651 -0.31
179.0603 C12H7N2+ 1 179.0604 -0.19
180.0558 C11H6N3+ 1 180.0556 0.98
185.0471 C8H10ClN2O+ 2 185.0476 -2.9
185.0595 C7H10ClN4+ 2 185.0589 3.4
186.034 C14H4N+ 1 186.0338 0.67
186.046 C15H6+ 1 186.0464 -2.27
187.0415 C14H5N+ 1 187.0417 -0.59
187.0544 C15H7+ 1 187.0542 0.93
188.0495 C14H6N+ 1 188.0495 0.02
189.0572 C14H7N+ 1 189.0573 -0.48
190.0652 C14H8N+ 1 190.0651 0.39
193.052 C13H7NO+ 2 193.0522 -0.96
194.0363 C10H9ClNO+ 2 194.0367 -2
194.06 C13H8NO+ 2 194.06 -0.16
196.052 C10H11ClNO+ 1 196.0524 -1.78
196.0755 C13H10NO+ 2 196.0757 -0.97
203.0605 C14H7N2+ 1 203.0604 0.67
204.0558 C13H6N3+ 1 204.0556 0.72
205.0763 C14H9N2+ 1 205.076 1.24
212.0496 C16H6N+ 1 212.0495 0.68
221.0472 C11H10ClN2O+ 2 221.0476 -1.93
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
50.0151 6010163 143
51.0229 6063366.5 144
52.0182 691952.5 16
53.0022 691704.9 16
53.0386 3711369 88
53.9975 95995.7 2
54.0338 1543730.2 36
55.0178 341012.5 8
55.0542 125633.6 2
60.9839 1400356.5 33
61.0073 1778063.2 42
61.9792 725442.4 17
62.0151 5555104 132
63.0229 19417516 463
64.0181 1056285 25
64.0307 430329.3 10
65.0022 671831.8 16
65.0386 4870122.5 116
66.0339 97773.9 2
66.0463 504280.7 12
74.015 8294004.5 197
75.0229 16716142 398
76.0181 1467221.5 35
76.0307 4166341.8 99
77.0385 5755308.5 137
78.0338 702872.4 16
78.0464 3088101 73
80.0494 599145.8 14
81.0335 719408.9 17
85.0072 622300.75 14
86.0151 4024528 96
87.0229 10892503 259
88.0182 2192910 52
88.0307 2488197 59
89.0386 15553575 371
90.0338 672767.2 16
90.0464 1013602.7 24
91.0542 1274773.1 30
94.0413 255283 6
95.0491 10896693 260
96.0443 327907.3 7
98.0151 5033858 120
99.0229 7190673 171
100.0181 601623.1 14
100.0307 2030935.5 48
101.0258 107289.9 2
101.0386 1150393.8 27
102.0338 912278.2 21
102.0464 6578225.5 157
103.0416 155403.9 3
103.0542 457770.2 10
104.0494 97919.6 2
105.0447 6220232 148
110.0151 1472059 35
111.0229 2543181 60
112.0182 1067032.9 25
112.0307 424440 10
113.0385 12343048 294
114.0338 2767552.8 66
114.0463 805511.1 19
115.0542 12580218 300
116.0494 431278 10
117.0572 107882.9 2
118.0411 122486.6 2
119.0491 996572.4 23
120.0207 142982.2 3
120.0444 96720.3 2
122.015 1010169.1 24
123.0229 1250857.4 29
124.0181 225206 5
124.0308 1519937.9 36
125.0386 5930198 141
126.0464 15021276 358
127.0417 1437807.5 34
127.0542 1755289.4 41
128.0494 753683.4 17
128.062 895359.4 21
129.0447 2388652.2 57
130.0398 661042.6 15
132.0446 105872.3 2
132.057 375579.4 8
136.0305 98714.3 2
137.0386 6893231 164
138.0338 2251913.2 53
138.0463 1502619.6 35
139.0542 12090236 288
140.0494 4662072 111
141.0576 103402.5 2
143.0491 1110900.4 26
145.0648 919660.4 21
146.06 298160 7
149.0386 2159675 51
150.0464 41856788 999
151.0416 1824253 43
151.0542 3964301.8 94
152.0495 1335750.2 31
152.062 11360154 271
153.0447 728858.2 17
153.0573 1275958.4 30
154.0403 98096.9 2
155.0491 403473.8 9
155.0604 1704570.2 40
156.0571 101130.4 2
161.0385 3500359.2 83
162.0337 376039 8
162.0464 2912702.2 69
163.0542 20577764 491
164.0495 5386512.5 128
164.0618 3108582.2 74
165.0448 411630.2 9
165.0699 2912805.8 69
166.0411 158586.5 3
166.0651 137934.4 3
167.049 842898.6 20
168.0569 1747293.9 41
169.0648 18629868 444
170.0361 299897.8 7
170.06 1809834.5 43
174.0467 282288.1 6
175.0416 1296801.2 30
176.0497 479189.7 11
176.0619 725373.1 17
177.0573 8938892 213
178.0651 2431234.8 58
179.0603 6085515 145
180.0558 270386.3 6
185.0471 117956.1 2
185.0595 836895.2 19
186.034 93265.5 2
186.046 95490.9 2
187.0415 344497.2 8
187.0544 116934.2 2
188.0495 3431017.5 81
189.0572 298627.4 7
190.0652 835904.8 19
193.052 103887.6 2
194.0363 777443.1 18
194.06 1560511.8 37
196.052 628990.9 15
196.0755 115717.7 2
203.0605 540313.9 12
204.0558 1028015.4 24
205.0763 73562.8 1
212.0496 558572.8 13
221.0472 89551 2
//
