ACCESSION: MSBNK-Eawag-EQ279506
RECORD_TITLE: Valsartan acid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00or-0900000000-564b3de3ed16fcc2e8f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.0228 C4H3+ 1 51.0229 -2.28
53.0386 C4H5+ 1 53.0386 -0.31
63.0227 C5H3+ 1 63.0229 -3.59
75.0228 C6H3+ 1 75.0229 -1.55
77.0385 C6H5+ 1 77.0386 -1.51
81.0334 C5H5O+ 1 81.0335 -1
95.0491 C6H7O+ 1 95.0491 -0.43
103.0541 C8H7+ 1 103.0542 -1.52
105.0447 C6H5N2+ 1 105.0447 -0.33
115.0541 C9H7+ 1 115.0542 -0.93
116.0495 C8H6N+ 1 116.0495 0.3
125.0384 C10H5+ 1 125.0386 -1.09
127.0542 C10H7+ 1 127.0542 -0.37
130.04 C7H4N3+ 1 130.04 0.43
139.0542 C11H7+ 1 139.0542 -0.34
140.0494 C10H6N+ 1 140.0495 -0.4
141.0694 C11H9+ 1 141.0699 -3.24
145.0648 C10H9O+ 1 145.0648 -0.15
149.0383 C12H5+ 1 149.0386 -1.59
150.0464 C12H6+ 1 150.0464 -0.28
151.0542 C12H7+ 1 151.0542 -0.24
152.0493 C11H6N+ 1 152.0495 -1.22
152.062 C12H8+ 1 152.0621 -0.47
153.0698 C12H9+ 1 153.0699 -0.63
154.0651 C11H8N+ 1 154.0651 -0.17
155.0493 C11H7O+ 1 155.0491 0.89
155.0602 C10H7N2+ 1 155.0604 -0.8
163.054 C13H7+ 1 163.0542 -1.45
164.0495 C12H6N+ 1 164.0495 0.21
164.0623 C13H8+ 1 164.0621 1.27
165.0574 C12H7N+ 1 165.0573 0.66
165.0699 C13H9+ 1 165.0699 -0.04
166.0651 C12H8N+ 1 166.0651 -0.28
167.0491 C12H7O+ 1 167.0491 -0.25
167.073 C12H9N+ 1 167.073 0.18
168.057 C12H8O+ 1 168.057 0.44
169.0647 C12H9O+ 1 169.0648 -0.42
170.06 C11H8NO+ 1 170.06 -0.41
175.042 C13H5N+ 1 175.0417 1.94
176.0492 C13H6N+ 1 176.0495 -1.68
177.0573 C13H7N+ 1 177.0573 -0.23
178.065 C13H8N+ 1 178.0651 -0.48
179.0603 C12H7N2+ 1 179.0604 -0.58
180.0559 C11H6N3+ 1 180.0556 1.48
180.0806 C13H10N+ 1 180.0808 -0.7
183.0678 C12H9NO+ 1 183.0679 -0.47
183.0804 C13H11O+ 1 183.0804 -0.23
191.0602 C13H7N2+ 1 191.0604 -0.65
192.068 C13H8N2+ 1 192.0682 -0.83
193.0758 C13H9N2+ 1 193.076 -1.01
194.06 C13H8NO+ 1 194.06 -0.31
196.0756 C13H10NO+ 1 196.0757 -0.26
204.0557 C13H6N3+ 1 204.0556 0.13
206.06 C14H8NO+ 1 206.06 0.05
206.0711 C13H8N3+ 1 206.0713 -0.6
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
50.015 398500.8 2
51.0228 669788.8 4
53.0386 1217409.6 8
63.0227 165860.3 1
75.0228 214668.7 1
77.0385 3743736 27
81.0334 256178.4 1
95.0491 5593807.5 40
103.0541 379329.2 2
105.0447 3133913.8 22
115.0541 839437.1 6
116.0495 251208.1 1
125.0384 458359.5 3
127.0542 1840703 13
130.04 273189.7 1
139.0542 6656818 48
140.0494 4563692 33
141.0694 459667.8 3
145.0648 2279107.2 16
149.0383 329330.2 2
150.0464 4205538.5 30
151.0542 61241168 445
152.0493 840540.3 6
152.062 6245510 45
153.0698 2165912.2 15
154.0651 321016.1 2
155.0493 1748788.8 12
155.0602 4204876.5 30
163.054 265320.7 1
164.0495 563733.2 4
164.0623 209299 1
165.0574 988417.3 7
165.0699 957413.8 6
166.0651 2504729.8 18
167.0491 223369.7 1
167.073 431141.3 3
168.057 481024.3 3
169.0647 137244064 999
170.06 3403224 24
175.042 197157.7 1
176.0492 985945.9 7
177.0573 72274216 526
178.065 59016100 429
179.0603 63038136 458
180.0559 931529.7 6
180.0806 8429591 61
183.0678 296125.1 2
183.0804 1362915.9 9
191.0602 1646879.9 11
192.068 5517364 40
193.0758 385823.2 2
194.06 3638694.5 26
196.0756 10204588 74
204.0557 3219586 23
206.06 3623741.2 26
206.0711 1622518.6 11
//