ACCESSION: MSBNK-Eawag-EQ01153152
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 30%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.678 min
MS$FOCUSED_ION: BASE_PEAK 450.2145
MS$FOCUSED_ION: PRECURSOR_M/Z 450.2147
MS$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-0918200000-4c4bdaeeebaf0fbcd5bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0342 C5H5O- 1 81.0346 -4.34
99.0451 C5H7O2- 1 99.0452 -0.4
101.0603 C5H9O2- 1 101.0608 -4.9
116.0717 C5H10NO2- 1 116.0717 -0.23
117.0551 C5H9O3- 1 117.0557 -4.92
128.1081 C7H14NO- 1 128.1081 0.19
154.1236 C9H16NO- 1 154.1237 -0.89
156.1027 C8H14NO2- 1 156.103 -2.26
165.071 C13H9- 1 165.071 0.01
170.1187 C9H16NO2- 1 170.1187 0.22
172.1343 C9H18NO2- 1 172.1343 -0.2
179.0866 C14H11- 1 179.0866 -0.33
192.0814 C14H10N- 1 192.0819 -2.39
207.0927 C14H11N2- 1 207.0928 -0.46
234.0905 C14H10N4- 2 234.0911 -2.72
235.0987 C14H11N4- 2 235.0989 -0.94
248.1446 C18H18N- 1 248.1445 0.48
250.1597 C18H20N- 1 250.1601 -1.51
276.1505 C18H18N3- 1 276.1506 -0.35
278.1655 C18H20N3- 1 278.1663 -2.85
294.15 C19H20NO2- 2 294.15 0.31
304.1568 C18H18N5- 3 304.1568 -0.02
307.1454 C19H19N2O2- 2 307.1452 0.49
350.162 C19H20N5O2- 2 350.1622 -0.59
406.2254 C23H28N5O2- 1 406.2248 1.28
450.2147 C24H28N5O4- 1 450.2147 0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
81.0342 133541.5 5
99.0451 958263.2 39
101.0603 470593.5 19
116.0717 7531619.5 306
117.0551 312156.6 12
128.1081 999597.8 40
154.1236 2540426 103
156.1027 316007.8 12
165.071 1148613.6 46
170.1187 1620744.1 66
172.1343 7043253.5 286
179.0866 10046891 409
192.0814 1069270.6 43
207.0927 318784 12
234.0905 337208.1 13
235.0987 2321522.5 94
248.1446 615761.8 25
250.1597 982083.7 40
276.1505 959362.6 39
278.1655 268083.6 10
294.15 1359500.9 55
304.1568 4772540 194
307.1454 2889838.5 117
350.162 24517900 999
406.2254 1309689.5 53
450.2147 6280726 255
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