ACCESSION: MSBNK-Eawag-EQ01153102
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11531
CH$NAME: Valeryl-4-hydroxyvalsartan
CH$NAME: 2-[4-hydroxypentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H29N5O4
CH$EXACT_MASS: 451.2219544
CH$SMILES: CC(C)C(C(=O)O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(=O)CCC(C)O
CH$IUPAC: InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)
CH$LINK: PUBCHEM
CID:17974863
CH$LINK: INCHIKEY
ICSQZMPILLPFKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16463911
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.688 min
MS$FOCUSED_ION: BASE_PEAK 452.2288
MS$FOCUSED_ION: PRECURSOR_M/Z 452.2292
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-052r-0190000000-d97b83e5fa812cce6a92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0806 C4H10N+ 1 72.0808 -2.69
84.0807 C5H10N+ 1 84.0808 -1.33
101.0595 C5H9O2+ 1 101.0597 -1.95
118.0863 C5H12NO2+ 1 118.0863 -0.01
154.1226 C9H16NO+ 1 154.1226 -0.03
178.078 C14H10+ 1 178.0777 1.57
179.0855 C14H11+ 1 179.0855 0.04
180.0807 C13H10N+ 1 180.0808 -0.61
190.0656 C14H8N+ 1 190.0651 2.58
200.1282 C10H18NO3+ 1 200.1281 0.47
206.0833 C14H10N2+ 1 206.0838 -2.89
207.0917 C14H11N2+ 1 207.0917 0.08
218.1379 C10H20NO4+ 2 218.1387 -3.63
235.0978 C14H11N4+ 1 235.0978 0.09
306.1711 C18H20N5+ 2 306.1713 -0.66
352.1775 C19H22N5O2+ 2 352.1768 1.86
434.2178 C24H28N5O3+ 1 434.2187 -1.96
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
72.0806 327276.4 7
84.0807 1048581.2 25
101.0595 238545.9 5
118.0863 223227.3 5
154.1226 834436.9 19
178.078 1984162.4 47
179.0855 5039781.5 120
180.0807 1825974 43
190.0656 1506633.4 35
200.1282 2234943.5 53
206.0833 659260 15
207.0917 36063488 861
218.1379 188115.1 4
235.0978 41817052 999
306.1711 2521040 60
352.1775 814527.6 19
434.2178 698067 16
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