ACCESSION: MSBNK-Eawag-EQ279507
RECORD_TITLE: Valsartan acid; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0v00-0900000000-0c1ec44b8ffd3597c6b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.32
53.0386 C4H5+ 1 53.0386 -0.12
63.0227 C5H3+ 1 63.0229 -4.23
65.0022 C4HO+ 1 65.0022 0.14
65.0385 C5H5+ 1 65.0386 -1.18
74.015 C6H2+ 1 74.0151 -1.91
75.0228 C6H3+ 1 75.0229 -1.42
76.018 C5H2N+ 1 76.0182 -1.91
77.0385 C6H5+ 1 77.0386 -1.25
81.0334 C5H5O+ 1 81.0335 -0.63
88.0181 C6H2N+ 1 88.0182 -1.43
89.0384 C7H5+ 1 89.0386 -1.65
91.0541 C7H7+ 1 91.0542 -1.94
95.0491 C6H7O+ 1 95.0491 -0.43
98.0149 C8H2+ 1 98.0151 -1.55
99.0229 C8H3+ 1 99.0229 -0.47
101.0385 C8H5+ 1 101.0386 -0.46
102.0337 C7H4N+ 1 102.0338 -1.03
102.0464 C8H6+ 1 102.0464 -0.11
103.0542 C8H7+ 1 103.0542 -0.36
105.0447 C6H5N2+ 1 105.0447 -0.33
113.0385 C9H5+ 1 113.0386 -0.5
114.0464 C9H6+ 1 114.0464 0.07
115.0542 C9H7+ 1 115.0542 -0.58
116.0493 C8H6N+ 1 116.0495 -1.86
119.049 C8H7O+ 1 119.0491 -1.52
123.0229 C10H3+ 1 123.0229 -0.38
125.0385 C10H5+ 1 125.0386 -0.29
126.0464 C10H6+ 1 126.0464 -0.09
127.0414 C9H5N+ 1 127.0417 -1.58
127.0541 C10H7+ 1 127.0542 -0.84
128.0494 C9H6N+ 1 128.0495 -0.28
128.0619 C10H8+ 1 128.0621 -0.87
129.0446 C8H5N2+ 1 129.0447 -0.97
130.0399 C7H4N3+ 1 130.04 -0.33
137.0382 C11H5+ 1 137.0386 -2.46
138.0463 C11H6+ 1 138.0464 -0.37
139.0542 C11H7+ 1 139.0542 -0.34
140.0494 C10H6N+ 1 140.0495 -0.54
141.0698 C11H9+ 1 141.0699 -0.76
143.0491 C10H7O+ 1 143.0491 -0.5
145.0647 C10H9O+ 1 145.0648 -0.35
149.0385 C12H5+ 1 149.0386 -0.25
150.0464 C12H6+ 1 150.0464 -0.21
151.0542 C12H7+ 1 151.0542 -0.37
152.0494 C11H6N+ 1 152.0495 -0.43
152.062 C12H8+ 1 152.0621 -0.54
153.0446 C10H5N2+ 1 153.0447 -0.88
153.0571 C11H7N+ 1 153.0573 -1.31
153.0699 C12H9+ 1 153.0699 0.41
155.0496 C11H7O+ 1 155.0491 3.02
155.0602 C10H7N2+ 1 155.0604 -0.93
163.054 C13H7+ 1 163.0542 -1.14
164.0495 C12H6N+ 1 164.0495 -0.16
164.0619 C13H8+ 1 164.0621 -0.92
165.0449 C11H5N2+ 1 165.0447 1.18
165.0573 C12H7N+ 1 165.0573 -0.06
165.07 C13H9+ 1 165.0699 0.5
166.0652 C12H8N+ 1 166.0651 0.51
167.0491 C12H7O+ 1 167.0491 -0.43
167.0729 C12H9N+ 1 167.073 -0.06
168.0568 C12H8O+ 1 168.057 -1.11
169.0647 C12H9O+ 1 169.0648 -0.42
170.0599 C11H8NO+ 1 170.06 -0.65
175.0416 C13H5N+ 1 175.0417 -0.06
176.0493 C13H6N+ 1 176.0495 -0.83
177.0572 C13H7N+ 1 177.0573 -0.51
178.065 C13H8N+ 1 178.0651 -0.59
179.0603 C12H7N2+ 1 179.0604 -0.53
180.0557 C11H6N3+ 1 180.0556 0.42
180.0806 C13H10N+ 1 180.0808 -0.92
183.0803 C13H11O+ 1 183.0804 -0.83
185.0597 C12H9O2+ 1 185.0597 0.02
191.0603 C13H7N2+ 1 191.0604 -0.34
192.068 C13H8N2+ 1 192.0682 -1.09
194.06 C13H8NO+ 1 194.06 -0.21
196.0757 C13H10NO+ 1 196.0757 -0.1
204.0556 C13H6N3+ 1 204.0556 -0.31
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0151 2675898 25
51.0229 1836141 17
53.0386 2727189.5 26
63.0227 383989.7 3
65.0022 113775.7 1
65.0385 114821.5 1
74.015 266676.7 2
75.0228 1590268.8 15
76.018 202240.1 1
77.0385 6835443 66
81.0334 351336 3
88.0181 126107.4 1
89.0384 780917.2 7
91.0541 220578.3 2
95.0491 9298229 90
98.0149 240175.2 2
99.0229 1280024.6 12
101.0385 393775.5 3
102.0337 413954.6 4
102.0464 232819.7 2
103.0542 432139 4
105.0447 5514486.5 53
113.0385 1387885.5 13
114.0464 302467.6 2
115.0542 2450639.5 23
116.0493 273131.3 2
119.049 376054.4 3
123.0229 263539.8 2
125.0385 9138677 88
126.0464 1347138.1 13
127.0414 274697.8 2
127.0541 3200614.5 30
128.0494 317088.5 3
128.0619 257575.9 2
129.0446 1061227.9 10
130.0399 378039.8 3
137.0382 105523.5 1
138.0463 597099.4 5
139.0542 5422650 52
140.0494 4297821.5 41
141.0698 226048 2
143.0491 1037677.3 10
145.0647 2136824.2 20
149.0385 3364466.2 32
150.0464 73204400 708
151.0542 43090808 417
152.0494 2525792.2 24
152.062 13276951 128
153.0446 688113.3 6
153.0571 393393.5 3
153.0699 631103.2 6
155.0496 1058645.6 10
155.0602 4340050.5 42
163.054 508863.1 4
164.0495 2448849.5 23
164.0619 301324.6 2
165.0449 209020.7 2
165.0573 521464.1 5
165.07 680438 6
166.0652 693570.4 6
167.0491 1261975.6 12
167.0729 214075.9 2
168.0568 1023538.9 9
169.0647 103161328 999
170.0599 5297963 51
175.0416 1625165.6 15
176.0493 1238894 11
177.0572 90043584 871
178.065 3105412.2 30
179.0603 39326384 380
180.0557 1745818.8 16
180.0806 596292 5
183.0803 1102397 10
185.0597 923727.4 8
191.0603 1397480.2 13
192.068 846675.2 8
194.06 4203955 40
196.0757 307851.6 2
204.0556 4009344.5 38
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