ACCESSION: MSBNK-Eawag-EQ01153101
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0f89-0058900000-54f0774e014e79cf4c2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  179.0853 C14H11+ 1 179.0855 -1.33
  200.1284 C10H18NO3+ 1 200.1281 1.54
  207.0917 C14H11N2+ 1 207.0917 0.15
  218.1389 C10H20NO4+ 1 218.1387 0.98
  235.0978 C14H11N4+ 1 235.0978 0.03
  306.1712 C18H20N5+ 3 306.1713 -0.36
  352.1769 C19H22N5O2+ 2 352.1768 0.39
  406.2117 C24H28N3O3+ 1 406.2125 -2.12
  434.2189 C24H28N5O3+ 1 434.2187 0.5
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  179.0853 1599670.4 48
  200.1284 696449.9 21
  207.0917 7254603 221
  218.1389 396103.2 12
  235.0978 12769660 389
  306.1712 3164239.2 96
  352.1769 29070256 887
  406.2117 974433.5 29
  434.2189 32730528 999
//