ACCESSION: MSBNK-Eawag-EQ01155406
RECORD_TITLE: Telmisartan O-acyl-glucuronide; 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 11554
CH$NAME: Telmisartan O-acyl-glucuronide
CH$NAME: 3,4,5-trihydroxy-6-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxyoxane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C39H38N4O8
CH$EXACT_MASS: 690.2689642
CH$SMILES: CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C(C=C2C)C6=NC7=CC=CC=C7N6C
CH$IUPAC: InChI=1S/C39H38N4O8/c1-4-9-30-41-31-21(2)18-24(36-40-27-12-7-8-13-28(27)42(36)3)19-29(31)43(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)38(49)51-39-34(46)32(44)33(45)35(50-39)37(47)48/h5-8,10-19,32-35,39,44-46H,4,9,20H2,1-3H3,(H,47,48)
CH$LINK: PUBCHEM
CID:71772380
CH$LINK: INCHIKEY
RCOBUBSULFIXAR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
22378897
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-726
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.944 min
MS$FOCUSED_ION: BASE_PEAK 346.1415
MS$FOCUSED_ION: PRECURSOR_M/Z 691.2762
MS$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: splash10-01t9-0290000000-1a6a9b1774076c9b87e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.46
92.0499 C6H6N+ 1 92.0495 4.81
103.0421 C7H5N+ 1 103.0417 4.34
106.0651 C7H8N+ 1 106.0651 0.17
115.0548 C9H7+ 1 115.0542 4.84
119.0605 C7H7N2+ 1 119.0604 1.41
129.0699 C10H9+ 1 129.0699 -0.09
131.0609 C8H7N2+ 1 131.0604 3.84
133.0289 C8H5O2+ 1 133.0284 3.45
133.076 C8H9N2+ 1 133.076 -0.42
143.0608 C9H7N2+ 1 143.0604 2.64
144.0684 C9H8N2+ 1 144.0682 1.26
145.076 C9H9N2+ 1 145.076 -0.32
152.062 C12H8+ 1 152.0621 -0.66
153.07 C12H9+ 1 153.0699 0.56
155.0854 C12H11+ 1 155.0855 -0.89
157.0765 C10H9N2+ 1 157.076 3.17
158.0843 C10H10N2+ 1 158.0838 2.78
165.0699 C13H9+ 1 165.0699 0.32
166.0775 C13H10+ 1 166.0777 -0.95
168.057 C12H8O+ 1 168.057 -0.04
170.0715 C10H8N3+ 1 170.0713 1.33
183.0802 C13H11O+ 1 183.0804 -1.37
193.0643 C14H9O+ 2 193.0648 -2.54
207.0921 C14H11N2+ 1 207.0917 2.07
211.0755 C14H11O2+ 1 211.0754 0.58
221.1076 C15H13N2+ 1 221.1073 1.03
222.116 C15H14N2+ 2 222.1151 3.65
233.0953 C15H11N3+ 2 233.0947 2.35
234.1028 C15H12N3+ 2 234.1026 0.79
247.111 C16H13N3+ 2 247.1104 2.55
259.0972 C16H11N4+ 2 259.0978 -2.31
260.1052 C16H12N4+ 2 260.1056 -1.64
261.1136 C16H13N4+ 2 261.1135 0.31
262.1209 C16H14N4+ 2 262.1213 -1.6
273.1134 C17H13N4+ 2 273.1135 -0.35
274.1214 C17H14N4+ 2 274.1213 0.39
275.1292 C17H15N4+ 2 275.1291 0.35
276.1369 C17H16N4+ 2 276.1369 -0.14
287.1294 C18H15N4+ 2 287.1291 0.79
288.1369 C18H16N4+ 3 288.1369 -0.1
289.1448 C18H17N4+ 3 289.1448 -0.03
303.1603 C19H19N4+ 3 303.1604 -0.36
305.177 C19H21N4+ 2 305.1761 3.17
453.1687 C30H21N4O+ 3 453.171 -4.98
467.1866 C31H23N4O+ 3 467.1866 -0.15
483.1825 C33H25NO3+ 3 483.1829 -0.88
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
79.0543 211768.7 27
92.0499 115964.7 14
103.0421 79067.5 10
106.0651 541403.6 69
115.0548 128888.7 16
119.0605 40651.3 5
129.0699 77993.5 10
131.0609 121985.5 15
133.0289 151516.9 19
133.076 261372.4 33
143.0608 153557.5 19
144.0684 230304.3 29
145.076 162424.1 20
152.062 571412.4 73
153.07 249909 32
155.0854 339461.2 43
157.0765 119708.4 15
158.0843 123168.1 15
165.0699 1771820 228
166.0775 186603.2 24
168.057 104836.9 13
170.0715 110419.9 14
183.0802 226330.5 29
193.0643 1118275.6 143
207.0921 122463.3 15
211.0755 565400.6 72
221.1076 116577.5 15
222.116 147113.1 18
233.0953 148946.7 19
234.1028 444758.1 57
247.111 283697.3 36
259.0972 178587.2 22
260.1052 889588.3 114
261.1136 7762554 999
262.1209 389863.7 50
273.1134 468132.9 60
274.1214 1070687.9 137
275.1292 3976555.5 511
276.1369 7572812 974
287.1294 616865.6 79
288.1369 285627.1 36
289.1448 3049794.2 392
303.1603 1327953.5 170
305.177 198011.6 25
453.1687 54053.6 6
467.1866 261167.1 33
483.1825 110492.3 14
//
