ACCESSION: MSBNK-Eawag-EQ01153103
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0a4i-0590000000-a9c959ca6bda8d921036
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.51
72.0809 C4H10N+ 1 72.0808 1.33
80.0493 C5H6N+ 1 80.0495 -2.6
84.0807 C5H10N+ 1 84.0808 -0.69
101.0595 C5H9O2+ 1 101.0597 -1.64
115.0543 C9H7+ 1 115.0542 0.72
118.0861 C5H12NO2+ 1 118.0863 -1.43
140.0495 C10H6N+ 1 140.0495 0.45
153.07 C12H9+ 1 153.0699 0.66
154.1228 C9H16NO+ 1 154.1226 1.16
163.0538 C13H7+ 1 163.0542 -2.79
167.0727 C12H9N+ 1 167.073 -1.73
178.0783 C14H10+ 1 178.0777 3.19
179.086 C14H11+ 1 179.0855 2.68
180.0808 C13H10N+ 1 180.0808 0.23
190.0652 C14H8N+ 1 190.0651 0.25
191.0729 C14H9N+ 1 191.073 -0.14
200.1283 C10H18NO3+ 1 200.1281 1.08
205.0757 C14H9N2+ 1 205.076 -1.65
206.0838 C14H10N2+ 1 206.0838 0
207.0917 C14H11N2+ 1 207.0917 0.15
235.098 C14H11N4+ 2 235.0978 0.81
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0541 715139.2 15
72.0809 849637.3 18
80.0493 315175.3 6
84.0807 603012.8 12
101.0595 327147.9 7
115.0543 223653.7 4
118.0861 342880.5 7
140.0495 711241.3 15
153.07 2417969.5 52
154.1228 855630.4 18
163.0538 416884.4 8
167.0727 523685.4 11
178.0783 4822591.5 103
179.086 3147940.2 67
180.0808 12296620 264
190.0652 9903165 213
191.0729 973115.2 20
200.1283 608269.9 13
205.0757 627084.2 13
206.0838 5957266 128
207.0917 46366828 999
235.098 7626010 164
//
