ACCESSION: MSBNK-Eawag-EQ01153154
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0900000000-623bb3dffe08e05a51a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0347 C3H5O- 1 57.0346 1.23
71.0503 C4H7O- 1 71.0502 1.47
72.0455 C3H6NO- 1 72.0455 -0.03
81.0346 C5H5O- 1 81.0346 0.18
99.0453 C5H7O2- 1 99.0452 1.07
101.0608 C5H9O2- 1 101.0608 0.38
116.0716 C5H10NO2- 1 116.0717 -0.83
117.0559 C5H9O3- 1 117.0557 1.59
128.1081 C7H14NO- 1 128.1081 -0.16
154.0875 C8H12NO2- 1 154.0874 0.75
154.1242 C9H16NO- 1 154.1237 2.87
164.0631 C13H8- 1 164.0631 -0.56
165.0703 C13H9- 1 165.071 -3.87
170.1184 C9H16NO2- 1 170.1187 -1.58
178.079 C14H10- 1 178.0788 0.94
179.0865 C14H11- 1 179.0866 -0.59
192.0813 C14H10N- 1 192.0819 -2.79
194.0975 C14H12N- 1 194.0975 0.01
206.0843 C14H10N2- 1 206.0849 -3.28
207.093 C14H11N2- 1 207.0928 0.94
222.1044 C14H12N3- 2 222.1037 3.24
248.1448 C18H18N- 1 248.1445 1.47
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0347 136823.9 20
71.0503 610845.4 89
72.0455 306809.8 45
81.0346 278176.1 40
99.0453 402007 59
101.0608 498387.6 73
116.0716 4100012.2 603
117.0559 324514.1 47
128.1081 2114757 311
154.0875 473560 69
154.1242 380345.2 55
164.0631 233299.4 34
165.0703 512646.3 75
170.1184 726451.2 106
178.079 6173092 908
179.0865 6790855 999
192.0813 1303143.5 191
194.0975 171233 25
206.0843 505516.9 74
207.093 437934.8 64
222.1044 245762.6 36
248.1448 330051.1 48
//
