ACCESSION: MSBNK-Eawag-EQ01153105
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482
AC$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: splash10-0k9x-0930000000-8f645c8b20f72bf5e4d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.06
72.0808 C4H10N+ 1 72.0808 0.8
77.0385 C6H5+ 1 77.0386 -0.82
80.0496 C5H6N+ 1 80.0495 1.31
84.0811 C5H10N+ 1 84.0808 3.94
95.0491 C6H7O+ 1 95.0491 -0.61
105.045 C6H5N2+ 1 105.0447 2.58
115.0548 C9H7+ 1 115.0542 4.57
140.0495 C10H6N+ 1 140.0495 0.12
141.0702 C11H9+ 1 141.0699 2.39
151.0548 C12H7+ 1 151.0542 3.57
152.062 C12H8+ 1 152.0621 -0.55
153.0699 C12H9+ 1 153.0699 -0.04
163.0539 C13H7+ 1 163.0542 -1.85
165.0707 C13H9+ 1 165.0699 4.76
167.0731 C12H9N+ 1 167.073 1.01
168.0688 C11H8N2+ 1 168.0682 3.39
180.0807 C13H10N+ 1 180.0808 -0.19
190.0651 C14H8N+ 1 190.0651 -0.15
191.0734 C14H9N+ 1 191.073 2.49
192.0676 C13H8N2+ 1 192.0682 -2.97
196.0762 C13H10NO+ 1 196.0757 2.53
205.076 C14H9N2+ 1 205.076 0.06
206.0838 C14H10N2+ 1 206.0838 -0.45
207.0918 C14H11N2+ 1 207.0917 0.37
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0542 1130180.8 87
72.0808 1066014.6 82
77.0385 676590.1 52
80.0496 620044.3 48
84.0811 228901.6 17
95.0491 162193.4 12
105.045 258093 20
115.0548 357611.7 27
140.0495 1491291.9 115
141.0702 157955.3 12
151.0548 574951 44
152.062 2968486.2 230
153.0699 7439559 578
163.0539 1611121.8 125
165.0707 969626.4 75
167.0731 1064797.4 82
168.0688 347289.6 26
180.0807 12850025 999
190.0651 11835401 920
191.0734 2867378.2 222
192.0676 5417916 421
196.0762 294418.5 22
205.076 6662287.5 517
206.0838 6819111.5 530
207.0918 4266485.5 331
//
