MassBank Record: MSBNK-BAFG-CSL2311093676
ACCESSION: MSBNK-BAFG-CSL2311093676
RECORD_TITLE: Valsartanic acid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0ufs-5900000000-bb6295448dcde652446a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
73.0094 0.9 17
74.0184 13.1 248
75.0259 15.1 286
76.0208 0.6 11
76.0332 5.6 106
77.0415 14.1 267
78.0482 1.3 24
86.0165 1.5 28
87.0249 2.5 47
89.0402 1.2 22
97.0162 0.5 9
98.016 15.9 301
99.0102 0.7 13
99.0234 10.9 206
100.03 4 75
101.0399 2.2 41
102.0464 4.4 83
110.0149 2.6 49
111.0223 1.6 30
113.0384 1.9 36
122.0156 3.8 72
123.0107 0.9 17
123.0229 2.8 53
124.0174 0.6 11
124.0302 2.9 54
125.0391 5.6 106
126.0467 7.6 144
127.0436 2.4 45
137.0381 0.8 15
139.0544 0.9 17
140.0497 0.6 11
148.0343 0.9 17
149.0382 12.1 229
150.047 52.7 999
151.0525 10.1 191
152.0623 2.5 47
163.0524 1.2 22
164.0506 0.7 13
175.0418 4.1 77
176.0501 2.3 43
177.0589 2.4 45
//