ACCESSION: MSBNK-Eawag-EQ01153106
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0k96-0920000000-06768f9f44cc05bb7590
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.74
55.0542 C4H7+ 1 55.0542 -0.16
59.0494 C3H7O+ 1 59.0491 4.57
72.0808 C4H10N+ 1 72.0808 0.38
77.0385 C6H5+ 1 77.0386 -1.12
80.0495 C5H6N+ 1 80.0495 0.64
95.0493 C6H7O+ 1 95.0491 2.12
105.0448 C6H5N2+ 1 105.0447 0.76
115.0543 C9H7+ 1 115.0542 0.46
127.0544 C10H7+ 1 127.0542 1.43
129.0448 C8H5N2+ 1 129.0447 0.55
139.0542 C11H7+ 1 139.0542 -0.24
140.0496 C10H6N+ 1 140.0495 0.56
141.0706 C11H9+ 1 141.0699 4.88
151.0544 C12H7+ 1 151.0542 1.04
152.062 C12H8+ 1 152.0621 -0.05
153.0699 C12H9+ 1 153.0699 0.06
154.0654 C11H8N+ 1 154.0651 1.68
155.0606 C10H7N2+ 1 155.0604 1.7
163.0543 C13H7+ 1 163.0542 0.3
165.0567 C12H7N+ 1 165.0573 -3.82
166.0654 C12H8N+ 1 166.0651 1.55
167.073 C12H9N+ 1 167.073 0.18
168.0686 C11H8N2+ 1 168.0682 2.39
169.0648 C12H9O+ 1 169.0648 0.33
180.0807 C13H10N+ 1 180.0808 -0.44
189.0582 C14H7N+ 1 189.0573 5
190.0652 C14H8N+ 1 190.0651 0.25
192.0679 C13H8N2+ 1 192.0682 -1.54
196.0756 C13H10NO+ 1 196.0757 -0.51
205.0761 C14H9N2+ 1 205.076 0.21
206.0838 C14H10N2+ 1 206.0838 -0.23
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0388 206687.3 20
55.0542 1334144.6 132
59.0494 224932.5 22
72.0808 789283.8 78
77.0385 1196388 118
80.0495 685727.1 68
95.0493 383702.6 38
105.0448 584877.2 58
115.0543 545136.7 54
127.0544 228130.7 22
129.0448 394177.8 39
139.0542 303219.7 30
140.0496 1564651.5 155
141.0706 189012.1 18
151.0544 1809380.4 179
152.062 7854283 779
153.0699 6325503 627
154.0654 572516 56
155.0606 384191 38
163.0543 2286442.2 226
165.0567 464312.4 46
166.0654 398141.5 39
167.073 802005.4 79
168.0686 534401.6 53
169.0648 523830.2 51
180.0807 6972197.5 691
189.0582 591081.4 58
190.0652 10071036 999
192.0679 4620775 458
196.0756 210791.6 20
205.0761 8625729 855
206.0838 3201133 317
//
