MassBank Record: MSBNK-BAFG-CSL2311093679
ACCESSION: MSBNK-BAFG-CSL2311093679
RECORD_TITLE: Valsartanic acid; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Valsartanic acid
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C14H10N4O2
CH$EXACT_MASS: 266.0804
CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3
CH$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: INCHIKEY
USAWIVMZUYOXCF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.027 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0uka-9700000000-44996570d8a727c4339f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
51.029 10.1 347
73.0099 1.7 58
74.0176 18.2 626
75.0132 0.9 31
75.0254 13.3 458
76.0212 0.8 27
76.0327 4.1 141
77.0404 9.6 330
77.074 0.5 17
78.0474 0.6 20
85.0078 1 34
86.0164 3.6 124
87.0244 3.9 134
89.04 0.9 31
97.0096 1.3 44
98.0155 21.7 747
99.0234 11.1 382
100.019 0.5 17
100.0298 2.5 86
101.0404 1.1 37
102.0465 1.9 65
109.0068 1.1 37
110.0142 3.7 127
111.0227 3 103
113.0389 1.2 41
121.01 0.6 20
122.0151 5.5 189
122.0344 0.4 13
123.0081 0.8 27
123.0215 4.5 155
124.0299 3.6 124
125.0382 2.7 93
126.0457 4 137
127.0418 1.1 37
134.0159 0.7 24
137.0366 0.5 17
138.0423 0.4 13
139.0532 0.7 24
148.0402 0.6 20
149.0386 5.3 182
149.0595 0.5 17
150.0458 29 999
151.0517 6.9 237
152.0614 1.3 44
163.055 0.5 17
164.0468 0.7 24
175.0409 3.5 120
176.0486 1 34
177.0608 1.1 37
//