ACCESSION: MSBNK-Eawag-EQ01153107
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0udi-0900000000-33b2e741f0c255dbe3f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.33
53.0387 C4H5+ 1 53.0386 1.52
55.0543 C4H7+ 1 55.0542 1.51
72.0808 C4H10N+ 1 72.0808 0.38
77.0385 C6H5+ 1 77.0386 -1.02
78.0341 C5H4N+ 1 78.0338 3.68
80.0496 C5H6N+ 1 80.0495 1.97
89.0386 C7H5+ 1 89.0386 0.74
91.0547 C7H7+ 1 91.0542 4.98
95.049 C6H7O+ 1 95.0491 -1.73
105.045 C6H5N2+ 1 105.0447 2.29
113.0386 C9H5+ 1 113.0386 0.62
114.0463 C9H6+ 1 114.0464 -0.7
115.0538 C9H7+ 1 115.0542 -3.45
127.0542 C10H7+ 1 127.0542 -0.43
128.0623 C10H8+ 1 128.0621 1.56
138.0469 C11H6+ 1 138.0464 3.28
139.0542 C11H7+ 1 139.0542 -0.35
140.0495 C10H6N+ 1 140.0495 0.34
141.0569 C10H7N+ 1 141.0573 -2.78
145.0648 C10H9O+ 1 145.0648 0.23
150.0467 C12H6+ 1 150.0464 2.15
151.0542 C12H7+ 1 151.0542 -0.47
152.062 C12H8+ 1 152.0621 -0.05
153.0566 C11H7N+ 1 153.0573 -4.31
153.0701 C12H9+ 1 153.0699 1.16
154.0657 C11H8N+ 1 154.0651 3.96
155.0605 C10H7N2+ 1 155.0604 1.01
162.0464 C13H6+ 1 162.0464 0.28
163.0543 C13H7+ 1 163.0542 0.3
165.0565 C12H7N+ 1 165.0573 -4.65
166.0656 C12H8N+ 1 166.0651 2.56
169.0648 C12H9O+ 1 169.0648 0.15
176.0621 C14H8+ 1 176.0621 0.35
178.0645 C13H8N+ 1 178.0651 -3.65
178.0784 C14H10+ 1 178.0777 3.71
179.0604 C12H7N2+ 1 179.0604 -0.02
180.0806 C13H10N+ 1 180.0808 -0.7
188.0492 C14H6N+ 1 188.0495 -1.48
189.0573 C14H7N+ 1 189.0573 -0.08
190.0652 C14H8N+ 1 190.0651 0.33
192.0681 C13H8N2+ 1 192.0682 -0.75
205.0761 C14H9N2+ 1 205.076 0.59
206.0831 C14H10N2+ 1 206.0838 -3.41
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
51.0229 393220.1 28
53.0387 406530.8 29
55.0543 945923.1 68
72.0808 210710.5 15
77.0385 1256549.2 90
78.0341 164146.5 11
80.0496 514113.6 37
89.0386 440632.6 31
91.0547 283038.9 20
95.049 347284.7 25
105.045 489397.4 35
113.0386 364661.8 26
114.0463 262669.8 18
115.0538 638572.8 46
127.0542 1060091.9 76
128.0623 608531.2 43
138.0469 425816.4 30
139.0542 1136760.8 81
140.0495 2075426.8 149
141.0569 269590.5 19
145.0648 214128.7 15
150.0467 463544.7 33
151.0542 3741223.2 269
152.062 13863568 999
153.0566 322478.3 23
153.0701 1369176.9 98
154.0657 414072.7 29
155.0605 866439.1 62
162.0464 267160.2 19
163.0543 3464120.2 249
165.0565 511804.9 36
166.0656 383439.2 27
169.0648 1081712.5 77
176.0621 1811845.2 130
178.0645 1520445.1 109
178.0784 2004112.2 144
179.0604 890482.2 64
180.0806 930031.6 67
188.0492 659009.3 47
189.0573 916263.4 66
190.0652 5380273 387
192.0681 1004931.4 72
205.0761 4979500.5 358
206.0831 246520.1 17
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