ACCESSION: MSBNK-Eawag-EQ279508
RECORD_TITLE: Valsartan acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-0udi-1900000000-d433da4de46a9c403ee9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 0.25
61.0072 C5H+ 1 61.0073 -1.42
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -1.06
65.0022 C4HO+ 1 65.0022 -0.63
65.0385 C5H5+ 1 65.0386 -0.72
74.015 C6H2+ 1 74.0151 -1.37
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.73
76.0306 C6H4+ 1 76.0308 -2.12
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 -0.53
81.0335 C5H5O+ 1 81.0335 0.48
86.0149 C7H2+ 1 86.0151 -1.76
87.0229 C7H3+ 1 87.0229 -0.65
88.0181 C6H2N+ 1 88.0182 -0.52
89.0385 C7H5+ 1 89.0386 -0.75
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.73
94.0413 C6H6O+ 1 94.0413 -0.7
95.0491 C6H7O+ 1 95.0491 -0.12
98.0151 C8H2+ 1 98.0151 -0.02
99.0229 C8H3+ 1 99.0229 -0.17
100.0182 C7H2N+ 1 100.0182 0.05
100.0307 C8H4+ 1 100.0308 -0.92
101.0386 C8H5+ 1 101.0386 -0.26
102.0339 C7H4N+ 1 102.0338 0.73
102.0464 C8H6+ 1 102.0464 -0.21
105.0447 C6H5N2+ 1 105.0447 0.05
110.0151 C9H2+ 1 110.0151 -0.2
111.0229 C9H3+ 1 111.0229 -0.42
113.0385 C9H5+ 1 113.0386 -0.5
114.034 C8H4N+ 1 114.0338 1.44
115.0542 C9H7+ 1 115.0542 -0.14
119.0492 C8H7O+ 1 119.0491 0.16
122.0151 C10H2+ 1 122.0151 -0.09
123.0229 C10H3+ 1 123.0229 -0.46
124.0179 C9H2N+ 1 124.0182 -2.22
124.0307 C10H4+ 1 124.0308 -0.33
125.0386 C10H5+ 1 125.0386 0.03
126.0464 C10H6+ 1 126.0464 -0.09
127.0416 C9H5N+ 1 127.0417 -0.16
127.0542 C10H7+ 1 127.0542 -0.6
128.062 C10H8+ 1 128.0621 -0.64
129.0447 C8H5N2+ 1 129.0447 -0.5
130.0399 C7H4N3+ 1 130.04 -0.87
137.0386 C11H5+ 1 137.0386 -0.12
138.0463 C11H6+ 1 138.0464 -0.81
139.0542 C11H7+ 1 139.0542 -0.26
140.0494 C10H6N+ 1 140.0495 -0.4
143.0491 C10H7O+ 1 143.0491 -0.08
145.0648 C10H9O+ 1 145.0648 0.27
148.0308 C12H4+ 1 148.0308 0.6
149.0386 C12H5+ 1 149.0386 0.09
150.0464 C12H6+ 1 150.0464 -0.08
151.0416 C11H5N+ 1 151.0417 -0.14
151.0542 C12H7+ 1 151.0542 -0.24
152.0495 C11H6N+ 1 152.0495 -0.04
152.062 C12H8+ 1 152.0621 -0.34
153.0339 C11H5O+ 1 153.0335 2.93
153.0446 C10H5N2+ 1 153.0447 -0.75
153.0572 C11H7N+ 1 153.0573 -0.59
154.04 C9H4N3+ 1 154.04 0.17
155.049 C11H7O+ 1 155.0491 -0.59
155.0603 C10H7N2+ 1 155.0604 -0.42
163.0542 C13H7+ 1 163.0542 -0.35
164.0494 C12H6N+ 1 164.0495 -0.52
165.0448 C11H5N2+ 1 165.0447 0.21
167.0491 C12H7O+ 1 167.0491 -0.07
168.0443 C11H6NO+ 1 168.0444 -0.3
168.0569 C12H8O+ 1 168.057 -0.63
169.0648 C12H9O+ 1 169.0648 -0.07
170.06 C11H8NO+ 1 170.06 -0.12
175.0416 C13H5N+ 1 175.0417 -0.12
176.0494 C13H6N+ 1 176.0495 -0.54
177.0573 C13H7N+ 1 177.0573 -0.17
178.0652 C13H8N+ 1 178.0651 0.36
179.0603 C12H7N2+ 1 179.0604 -0.25
180.0558 C11H6N3+ 1 180.0556 0.98
183.0803 C13H11O+ 1 183.0804 -0.66
185.0597 C12H9O2+ 1 185.0597 -0.25
191.0602 C13H7N2+ 1 191.0604 -1.12
194.06 C13H8NO+ 1 194.06 -0.05
195.0551 C12H7N2O+ 1 195.0553 -0.71
204.0557 C13H6N3+ 1 204.0556 0.33
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
50.0151 6027200 43
51.0229 4857491 35
53.0386 3519808.5 25
61.0072 210257.9 1
62.015 228666.5 1
63.0229 1394293.5 10
65.0022 269873.2 1
65.0385 525597.8 3
74.015 2444852 17
75.0229 10569993 76
76.0181 428883.4 3
76.0306 1428743.1 10
77.0385 9271121 67
78.0464 1299973.5 9
81.0335 506417.3 3
86.0149 210409.3 1
87.0229 936535.4 6
88.0181 216102.5 1
89.0385 1843766.9 13
90.0464 278367.3 2
91.0542 370393.9 2
94.0413 253286.4 1
95.0491 13631581 98
98.0151 2087824.8 15
99.0229 9862713 71
100.0182 414507.2 2
100.0307 1051963.4 7
101.0386 1383556.8 10
102.0339 526908.7 3
102.0464 2426522.8 17
105.0447 8157943.5 58
110.0151 356456.7 2
111.0229 527259.8 3
113.0385 2475382.5 17
114.034 369016.1 2
115.0542 3476234.2 25
119.0492 1089086.8 7
122.0151 500952.2 3
123.0229 1930892.9 13
124.0179 247386.8 1
124.0307 1623151.1 11
125.0386 16496958 119
126.0464 5827753.5 42
127.0416 2214264.5 16
127.0542 2204601.8 15
128.062 312083.7 2
129.0447 2735678.8 19
130.0399 556343.8 4
137.0386 607489.9 4
138.0463 408425.2 2
139.0542 3183729 23
140.0494 2092900.2 15
143.0491 2876100 20
145.0648 943083.4 6
148.0308 203195.2 1
149.0386 5694188 41
150.0464 138189280 999
151.0416 5125909.5 37
151.0542 10672683 77
152.0495 1352723.4 9
152.062 11348977 82
153.0339 180998.9 1
153.0446 1967243.4 14
153.0572 217487.8 1
154.04 199146.2 1
155.049 284319.6 2
155.0603 2093635.5 15
163.0542 755419.4 5
164.0494 2368651 17
165.0448 255245 1
167.0491 2064780.4 14
168.0443 220537.1 1
168.0569 854007.9 6
169.0648 27752356 200
170.06 1547175.2 11
175.0416 4234682.5 30
176.0494 1616867.1 11
177.0573 34030260 246
178.0652 400078.3 2
179.0603 9879310 71
180.0558 436930.2 3
183.0803 212661.3 1
185.0597 1625074.4 11
191.0602 321711.5 2
194.06 4406386 31
195.0551 230951.7 1
204.0557 4156391.5 30
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