ACCESSION: MSBNK-Eawag-EQ01153155
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 75%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.678 min
MS$FOCUSED_ION: BASE_PEAK 450.2145
MS$FOCUSED_ION: PRECURSOR_M/Z 450.2147
MS$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: splash10-004i-1900000000-c6ba490df355354b76ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0348 C3H5O- 1 57.0346 3.64
69.0346 C4H5O- 1 69.0346 0.27
71.0502 C4H7O- 1 71.0502 -1
72.0455 C3H6NO- 1 72.0455 0.71
81.0345 C5H5O- 1 81.0346 -0.76
99.0455 C5H7O2- 1 99.0452 3.22
116.0716 C5H10NO2- 1 116.0717 -0.83
128.1081 C7H14NO- 1 128.1081 0.43
154.0876 C8H12NO2- 1 154.0874 1.64
165.0715 C13H9- 1 165.071 3.15
178.079 C14H10- 1 178.0788 0.85
179.0865 C14H11- 1 179.0866 -0.5
190.0671 C14H8N- 1 190.0662 4.78
192.0821 C14H10N- 1 192.0819 1.42
204.0821 C15H10N- 1 204.0819 0.99
206.0853 C14H10N2- 1 206.0849 1.61
207.093 C14H11N2- 1 207.0928 1.17
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
57.0348 112839.2 33
69.0346 147773.6 44
71.0502 611839.9 183
72.0455 294243.2 88
81.0345 270518 80
99.0455 227681.2 68
116.0716 1453311.6 435
128.1081 902426.9 270
154.0876 226174.6 67
165.0715 260159.5 77
178.079 3336812.5 999
179.0865 2058690.4 616
190.0671 208379.6 62
192.0821 818819.9 245
204.0821 190488.6 57
206.0853 288891.8 86
207.093 220295 65
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