ACCESSION: MSBNK-Eawag-EQ01153104
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482
AC$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: splash10-0a59-0950000000-ea28f13047165e282a09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.02
59.0491 C3H7O+ 1 59.0491 -0.59
72.0807 C4H10N+ 1 72.0808 -1.42
80.0495 C5H6N+ 1 80.0495 0.45
84.0807 C5H10N+ 1 84.0808 -0.51
115.0545 C9H7+ 1 115.0542 2.58
129.0451 C8H5N2+ 1 129.0447 2.56
140.0491 C10H6N+ 1 140.0495 -2.82
153.0699 C12H9+ 1 153.0699 0.26
154.1223 C9H16NO+ 1 154.1226 -2.31
163.0546 C13H7+ 1 163.0542 2.36
165.0705 C13H9+ 1 165.0699 3.65
167.0722 C12H9N+ 1 167.073 -4.29
178.0784 C14H10+ 1 178.0777 3.79
180.0807 C13H10N+ 1 180.0808 -0.28
190.0651 C14H8N+ 1 190.0651 -0.31
191.0729 C14H9N+ 1 191.073 -0.14
196.0765 C13H10NO+ 1 196.0757 4.24
205.0759 C14H9N2+ 1 205.076 -0.46
206.0838 C14H10N2+ 1 206.0838 0
207.0916 C14H11N2+ 1 207.0917 -0.22
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0542 968528.4 54
59.0491 163124.1 9
72.0807 997619.6 56
80.0495 366897 20
84.0807 247907.6 13
115.0545 415096.9 23
129.0451 276839.2 15
140.0491 1015149.9 57
153.0699 4936556.5 277
154.1223 292972.4 16
163.0546 1041724 58
165.0705 392322.1 22
167.0722 799784.8 45
178.0784 7107608 400
180.0807 15343829 863
190.0651 12266395 690
191.0729 1951719.9 109
196.0765 385579.9 21
205.0759 2975784.2 167
206.0838 9401033 529
207.0916 17742742 999
//
