ACCESSION: MSBNK-Eawag-EQ01153153
RECORD_TITLE: Valeryl-4-hydroxyvalsartan; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-004i-0910000000-de7ce97b63802a0cec6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0501 C4H7O- 1 71.0502 -1.86
81.0346 C5H5O- 1 81.0346 -0.39
99.0449 C5H7O2- 1 99.0452 -2.32
101.0607 C5H9O2- 1 101.0608 -0.6
116.0717 C5H10NO2- 1 116.0717 -0.1
117.0556 C5H9O3- 1 117.0557 -0.82
128.1081 C7H14NO- 1 128.1081 -0.16
154.0873 C8H12NO2- 1 154.0874 -0.34
154.1239 C9H16NO- 1 154.1237 1.19
156.1029 C8H14NO2- 1 156.103 -0.5
164.0626 C13H8- 1 164.0631 -3.45
165.0712 C13H9- 1 165.071 1.49
170.1186 C9H16NO2- 1 170.1187 -0.59
172.1341 C9H18NO2- 1 172.1343 -1
178.0795 C14H10- 1 178.0788 4.03
179.0866 C14H11- 1 179.0866 -0.33
192.0815 C14H10N- 1 192.0819 -1.76
206.0846 C14H10N2- 1 206.0849 -1.58
207.0925 C14H11N2- 1 207.0928 -1.34
222.1033 C14H12N3- 1 222.1037 -1.63
234.0906 C14H10N4- 2 234.0911 -2.07
235.0989 C14H11N4- 1 235.0989 0.03
248.1447 C18H18N- 1 248.1445 0.79
250.1091 C13H16NO4- 2 250.1085 2.29
250.16 C18H20N- 1 250.1601 -0.29
276.1505 C18H18N3- 1 276.1506 -0.57
278.1657 C18H20N3- 1 278.1663 -2.08
304.1563 C18H18N5- 2 304.1568 -1.43
307.1449 C19H19N2O2- 2 307.1452 -1
350.1616 C19H20N5O2- 1 350.1622 -1.72
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
71.0501 458877.7 29
81.0346 447001.4 28
99.0449 755666 48
101.0607 1032000.1 66
116.0717 9376001 603
117.0556 389808.5 25
128.1081 2867499.8 184
154.0873 375509.6 24
154.1239 1685896.2 108
156.1029 343993.4 22
164.0626 178807.3 11
165.0712 1246560.6 80
170.1186 2031929.1 130
172.1341 1619257.2 104
178.0795 4857000 312
179.0866 15527125 999
192.0815 2336364.5 150
206.0846 640771.5 41
207.0925 659739.3 42
222.1033 273648.9 17
234.0906 452663.3 29
235.0989 1540647.9 99
248.1447 1052097.2 67
250.1091 543843.6 34
250.16 765616.6 49
276.1505 1888763 121
278.1657 309616.8 19
304.1563 844774.8 54
307.1449 1894508.2 121
350.1616 1160141.5 74
//
