ACCESSION: MSBNK-Eawag-EA280506
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2805
CH$NAME: Telmisartan
CH$NAME: 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid
CH$NAME: 2-[4-[[4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl]methyl]phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H30N4O2
CH$EXACT_MASS: 514.2369
CH$SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
CH$LINK: CAS
144701-48-4
CH$LINK: CHEBI
9434
CH$LINK: KEGG
C07710
CH$LINK: PUBCHEM
CID:65999
CH$LINK: INCHIKEY
RMMXLENWKUUMAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59391
CH$LINK: COMPTOX
DTXSID8023636
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 515.2452
MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0190000000-c8f628b5d1752b565720
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 1.31
92.049 C6H6N+ 1 92.0495 -4.84
105.0336 C7H5O+ 1 105.0335 0.75
106.0653 C7H8N+ 1 106.0651 1.36
115.0541 C9H7+ 1 115.0542 -1.45
119.0604 C7H7N2+ 1 119.0604 0.04
128.0624 C10H8+ 1 128.0621 2.95
129.0704 C10H9+ 1 129.0699 4.36
131.0606 C8H7N2+ 1 131.0604 1.87
132.0679 C8H8N2+ 1 132.0682 -2.5
133.0285 C8H5O2+ 1 133.0284 0.71
133.0761 C8H9N2+ 1 133.076 0.72
141.0698 C11H9+ 1 141.0699 -0.33
143.0601 C9H7N2+ 1 143.0604 -1.57
144.068 C9H8N2+ 1 144.0682 -1.39
145.0762 C9H9N2+ 1 145.076 1.28
147.0546 C8H7N2O+ 1 147.0553 -4.82
151.0536 C12H7+ 1 151.0542 -4.41
152.0622 C12H8+ 1 152.0621 0.91
153.0701 C12H9+ 1 153.0699 1.26
155.0598 C10H7N2+ 1 155.0604 -3.45
155.0857 C12H11+ 1 155.0855 0.99
157.0759 C10H9N2+ 1 157.076 -1.05
158.0836 C10H10N2+ 1 158.0838 -1.58
165.0701 C13H9+ 1 165.0699 1.05
166.0784 C13H10+ 1 166.0777 4.32
167.0859 C13H11+ 1 167.0855 2.23
168.0573 C12H8O+ 1 168.057 1.81
169.0763 C11H9N2+ 1 169.076 1.63
170.0712 C10H8N3+ 1 170.0713 -0.67
171.0916 C11H11N2+ 1 171.0917 -0.5
181.0651 C13H9O+ 1 181.0648 1.82
183.0807 C13H11O+ 1 183.0804 1.25
184.0865 C11H10N3+ 1 184.0869 -2.14
185.1072 C12H13N2+ 1 185.1073 -0.57
193.0651 C14H9O+ 1 193.0648 1.34
211.0755 C14H11O2+ 1 211.0754 0.78
220.0866 C14H10N3+ 1 220.0869 -1.29
221.1052 C12H15NO3+ 1 221.1046 2.33
222.1147 C15H14N2+ 1 222.1151 -1.94
233.0942 C15H11N3+ 1 233.0947 -2.31
234.103 C15H12N3+ 2 234.1026 1.99
235.1099 C15H13N3+ 1 235.1104 -2.21
236.1184 C15H14N3+ 2 236.1182 0.75
244.0858 C16H10N3+ 1 244.0869 -4.44
247.1097 C16H13N3+ 1 247.1104 -2.63
248.1178 C16H14N3+ 1 248.1182 -1.87
254.1052 C15H14N2O2+ 1 254.105 0.99
259.0976 C16H11N4+ 1 259.0978 -0.94
260.1059 C16H12N4+ 2 260.1056 0.97
261.1137 C18H15NO+ 2 261.1148 -4.46
262.1209 C16H14N4+ 1 262.1213 -1.52
273.1138 C17H13N4+ 2 273.1135 1.31
274.1219 C17H14N4+ 2 274.1213 2.27
275.1292 C17H15N4+ 2 275.1291 0.32
276.1374 C17H16N4+ 2 276.1369 1.6
277.1409 C12H17N6O2+ 2 277.1408 0.36
279.1013 C16H13N3O2+ 1 279.1002 3.73
287.1292 C18H15N4+ 2 287.1291 0.34
288.1365 C18H16N4+ 1 288.1369 -1.42
289.1449 C18H17N4+ 2 289.1448 0.54
290.1487 C13H18N6O2+ 2 290.1486 0.57
301.1453 C19H17N4+ 2 301.1448 1.62
302.1521 C19H18N4+ 1 302.1526 -1.65
303.1605 C19H19N4+ 2 303.1604 0.29
304.164 C14H20N6O2+ 1 304.1642 -0.61
305.1759 C19H21N4+ 1 305.1761 -0.7
317.1761 C20H21N4+ 2 317.1761 0.12
424.1701 C29H20N4+ 2 424.1682 4.46
441.208 C30H25N4+ 2 441.2074 1.42
451.1556 C30H19N4O+ 2 451.1553 0.69
452.1612 C30H20N4O+ 1 452.1632 -4.41
453.1706 C30H21N4O+ 2 453.171 -0.92
455.1887 C32H25NO2+ 2 455.188 1.56
465.1689 C31H21N4O+ 1 465.171 -4.49
467.1867 C31H23N4O+ 2 467.1866 0.13
468.1889 C26H24N6O3+ 1 468.1904 -3.37
471.1819 C30H23N4O2+ 1 471.1816 0.8
485.1971 C31H25N4O2+ 1 485.1972 -0.15
497.2589 C33H31N5+ 1 497.2574 3.04
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
79.0543 25070.2 4
92.049 7976.2 1
105.0336 19041.9 3
106.0653 120828.1 20
115.0541 18495.7 3
119.0604 13600.3 2
128.0624 15951.3 2
129.0704 23641 3
131.0606 34993.3 5
132.0679 12887.4 2
133.0285 75836.9 12
133.0761 41265.2 6
141.0698 35574.7 5
143.0601 18469.4 3
144.068 15976.1 2
145.0762 29603.9 4
147.0546 7366.8 1
151.0536 8905.8 1
152.0622 202703.3 33
153.0701 67349.6 11
155.0598 10532.2 1
155.0857 166554.8 27
157.0759 15099.3 2
158.0836 23105.2 3
165.0701 471379.8 78
166.0784 70335.6 11
167.0859 75546.9 12
168.0573 42473.9 7
169.0763 10949.2 1
170.0712 30176.7 5
171.0916 19050.1 3
181.0651 22644.9 3
183.0807 116874.5 19
184.0865 9714 1
185.1072 11041.3 1
193.0651 545520.3 91
211.0755 639589.1 106
220.0866 46758.1 7
221.1052 18910.6 3
222.1147 27893.2 4
233.0942 18162.6 3
234.103 77596.6 12
235.1099 24960 4
236.1184 11358.6 1
244.0858 8635.9 1
247.1097 68794.4 11
248.1178 19953.6 3
254.1052 27779.9 4
259.0976 23135.9 3
260.1059 177224.8 29
261.1137 2344944 391
262.1209 200946.3 33
273.1138 77990.1 13
274.1219 258549.1 43
275.1292 1387299.8 231
276.1374 5983231.7 999
277.1409 231330.8 38
279.1013 24799.2 4
287.1292 171998.9 28
288.1365 116479.7 19
289.1449 1903450.2 317
290.1487 86212.7 14
301.1453 77663.1 12
302.1521 66846.4 11
303.1605 876671.4 146
304.164 43568.3 7
305.1759 240810.9 40
317.1761 43004.1 7
424.1701 11201.5 1
441.208 22227.3 3
451.1556 16697.1 2
452.1612 16046.4 2
453.1706 27542.2 4
455.1887 12781.1 2
465.1689 15399.3 2
467.1867 114135.2 19
468.1889 8235.8 1
471.1819 25412.3 4
485.1971 76918.8 12
497.2589 41648.2 6
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