ACCESSION: MSBNK-Eawag-EQ279509
RECORD_TITLE: Valsartan acid; 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 2795
CH$NAME: Valsartan acid
CH$NAME: 4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10N4O2
CH$EXACT_MASS: 266.08038
CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3
CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
CH$LINK: CAS
164265-78-5
CH$LINK: PUBCHEM
CID:19388302
CH$LINK: INCHIKEY
USAWIVMZUYOXCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14220337
CH$LINK: COMPTOX
DTXSID20881090
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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.0873
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0877
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$SPLASH: splash10-0udi-6900000000-9de70db044d1db0fc96c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.57
61.0072 C5H+ 1 61.0073 -0.76
62.015 C5H2+ 1 62.0151 -0.99
63.0229 C5H3+ 1 63.0229 -0.42
65.0022 C4HO+ 1 65.0022 -0.63
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.18
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -1.12
76.0307 C6H4+ 1 76.0308 -1.07
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 -0.53
81.0335 C5H5O+ 1 81.0335 -0.14
86.015 C7H2+ 1 86.0151 -1.3
87.0229 C7H3+ 1 87.0229 -0.3
88.0182 C6H2N+ 1 88.0182 -0.29
88.0307 C7H4+ 1 88.0308 -0.24
89.0386 C7H5+ 1 89.0386 -0.3
90.0337 C6H4N+ 1 90.0338 -1.51
90.0464 C7H6+ 1 90.0464 0.32
91.0543 C7H7+ 1 91.0542 0.81
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.22
98.0151 C8H2+ 1 98.0151 -0.22
99.0229 C8H3+ 1 99.0229 -0.37
100.0181 C7H2N+ 1 100.0182 -0.55
100.0307 C8H4+ 1 100.0308 -0.52
101.0386 C8H5+ 1 101.0386 0.03
102.0338 C7H4N+ 1 102.0338 -0.15
102.0464 C8H6+ 1 102.0464 -0.41
103.0415 C7H5N+ 1 103.0417 -1.27
105.0447 C6H5N2+ 1 105.0447 -0.14
110.0151 C9H2+ 1 110.0151 -0.47
111.0229 C9H3+ 1 111.0229 -0.51
113.0385 C9H5+ 1 113.0386 -1.03
114.0339 C8H4N+ 1 114.0338 0.21
114.0461 C9H6+ 1 114.0464 -3
115.0542 C9H7+ 1 115.0542 -0.23
119.0491 C8H7O+ 1 119.0491 -0.26
122.015 C10H2+ 1 122.0151 -0.5
123.0229 C10H3+ 1 123.0229 -0.38
124.0183 C9H2N+ 1 124.0182 1.08
124.0307 C10H4+ 1 124.0308 -0.01
125.0386 C10H5+ 1 125.0386 -0.05
126.0464 C10H6+ 1 126.0464 -0.17
127.0417 C9H5N+ 1 127.0417 0.07
127.0541 C10H7+ 1 127.0542 -1.08
128.0619 C10H8+ 1 128.0621 -0.79
129.0447 C8H5N2+ 1 129.0447 -0.5
130.0398 C7H4N3+ 1 130.04 -1.49
137.0385 C11H5+ 1 137.0386 -0.19
138.0337 C10H4N+ 1 138.0338 -0.62
138.0462 C11H6+ 1 138.0464 -1.53
139.0542 C11H7+ 1 139.0542 -0.05
140.0494 C10H6N+ 1 140.0495 -0.75
143.0492 C10H7O+ 1 143.0491 0.34
145.0649 C10H9O+ 1 145.0648 0.68
148.0306 C12H4+ 1 148.0308 -0.96
149.0386 C12H5+ 1 149.0386 0.09
150.0464 C12H6+ 1 150.0464 -0.21
151.0416 C11H5N+ 1 151.0417 -0.27
151.0542 C12H7+ 1 151.0542 -0.37
152.062 C12H8+ 1 152.0621 -0.47
153.0337 C11H5O+ 1 153.0335 1.56
153.0446 C10H5N2+ 1 153.0447 -0.75
153.0574 C11H7N+ 1 153.0573 0.78
155.0604 C10H7N2+ 1 155.0604 0.29
163.0542 C13H7+ 1 163.0542 -0.35
164.0494 C12H6N+ 1 164.0495 -0.52
167.0491 C12H7O+ 1 167.0491 -0.25
168.0444 C11H6NO+ 1 168.0444 -0.12
168.0568 C12H8O+ 1 168.057 -0.81
169.0647 C12H9O+ 1 169.0648 -0.42
170.06 C11H8NO+ 1 170.06 -0.12
175.0416 C13H5N+ 1 175.0417 -0.23
176.0494 C13H6N+ 1 176.0495 -0.2
177.0572 C13H7N+ 1 177.0573 -0.4
179.0603 C12H7N2+ 1 179.0604 -0.25
185.0597 C12H9O2+ 1 185.0597 -0.3
194.0601 C13H8NO+ 1 194.06 0.15
195.055 C12H7N2O+ 1 195.0553 -1.43
204.0557 C13H6N3+ 1 204.0556 0.13
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 10856629 130
51.0229 7787586 93
53.0386 3351586.2 40
55.0178 299796.7 3
61.0072 540092.6 6
62.015 695762.5 8
63.0229 3709524.8 44
65.0022 898473.7 10
65.0385 883339.4 10
66.0464 371263.6 4
74.015 11122663 133
75.0229 22882744 274
76.0181 1046881.2 12
76.0307 6297333 75
77.0385 8569772 102
78.0464 2491225 29
81.0335 508278.7 6
86.015 1235914 14
87.0229 3132015.8 37
88.0182 474526.2 5
88.0307 297685.3 3
89.0386 2223456 26
90.0337 96494.3 1
90.0464 515325.8 6
91.0543 262560.1 3
94.0413 314103 3
95.0491 11407425 136
98.0151 12466510 149
99.0229 20819726 249
100.0181 1115956 13
100.0307 4696324 56
101.0386 1224606.8 14
102.0338 527971.5 6
102.0464 4331711.5 51
103.0415 310377.7 3
105.0447 6153002 73
110.0151 1898315.6 22
111.0229 2203047 26
113.0385 2134535.2 25
114.0339 479333.2 5
114.0461 84553.7 1
115.0542 1809921.5 21
119.0491 774414.5 9
122.015 2903160.5 34
123.0229 4041604.2 48
124.0183 492227.7 5
124.0307 5000830.5 59
125.0386 8791050 105
126.0464 8231743.5 98
127.0417 2792379 33
127.0541 523622.8 6
128.0619 120574.4 1
129.0447 1685477.1 20
130.0398 398116.6 4
137.0385 931394.4 11
138.0337 351541.6 4
138.0462 171702.2 2
139.0542 1746929.9 20
140.0494 816049.2 9
143.0492 1388686.5 16
145.0649 209563.8 2
148.0306 618946.6 7
149.0386 6888503 82
150.0464 83359480 999
151.0416 5154779.5 61
151.0542 2224247 26
152.062 4331588 51
153.0337 336328.2 4
153.0446 835250.8 10
153.0574 105259 1
155.0604 491473.7 5
163.0542 495283.2 5
164.0494 1286702.9 15
167.0491 2346036 28
168.0444 84009.7 1
168.0568 229108.1 2
169.0647 6736361.5 80
170.06 113205.4 1
175.0416 4808505.5 57
176.0494 840319.4 10
177.0572 5021848.5 60
179.0603 2019643.4 24
185.0597 1706183.5 20
194.0601 2359737.8 28
195.055 303536.3 3
204.0557 1800990.9 21
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