ACCESSION: MSBNK-Eawag-EA280507
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-03fr-0290000000-e1a994dd22ac9af9bd71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.28
77.0386 C6H5+ 1 77.0386 0.43
79.0544 C6H7+ 1 79.0542 1.69
91.0538 C7H7+ 1 91.0542 -4.69
92.0496 C6H6N+ 1 92.0495 1.03
104.0494 C7H6N+ 1 104.0495 -0.44
105.0338 C7H5O+ 1 105.0335 3.04
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0652 C7H8N+ 1 106.0651 1.08
115.0542 C9H7+ 1 115.0542 0.12
116.0496 C8H6N+ 1 116.0495 0.81
117.0573 C8H7N+ 1 117.0573 0.42
118.0654 C8H8N+ 1 118.0651 2.49
119.0606 C7H7N2+ 1 119.0604 1.81
120.0685 C7H8N2+ 1 120.0682 2.67
128.0622 C10H8+ 1 128.0621 1.47
129.0447 C8H5N2+ 1 129.0447 -0.5
129.0701 C10H9+ 1 129.0699 1.5
131.0605 C8H7N2+ 1 131.0604 0.65
132.0687 C8H8N2+ 1 132.0682 3.94
133.0284 C8H5O2+ 1 133.0284 -0.19
133.0762 C8H9N2+ 1 133.076 1.17
139.0546 C11H7+ 1 139.0542 2.68
141.0699 C11H9+ 1 141.0699 0.45
142.053 C9H6N2+ 1 142.0525 2.89
143.0605 C9H7N2+ 1 143.0604 1.02
144.0684 C9H8N2+ 1 144.0682 1.67
145.0762 C9H9N2+ 1 145.076 1.48
147.0555 C8H7N2O+ 1 147.0553 1.16
151.0538 C12H7+ 1 151.0542 -2.69
152.0622 C12H8+ 1 152.0621 0.84
153.0702 C12H9+ 1 153.0699 1.92
154.0779 C12H10+ 1 154.0777 1.29
155.0604 C10H7N2+ 1 155.0604 0.1
155.0857 C12H11+ 1 155.0855 1.31
156.0685 C10H8N2+ 1 156.0682 1.86
157.0761 C10H9N2+ 1 157.076 0.16
158.0838 C10H10N2+ 1 158.0838 -0.44
165.07 C13H9+ 1 165.0699 0.87
167.0862 C13H11+ 1 167.0855 3.91
168.0569 C12H8O+ 1 168.057 -0.45
168.0805 C12H10N+ 1 168.0808 -1.88
169.0761 C11H9N2+ 1 169.076 0.27
170.0714 C10H8N3+ 1 170.0713 0.98
171.0918 C11H11N2+ 1 171.0917 0.97
176.0581 C9H8N2O2+ 1 176.058 0.52
181.0651 C13H9O+ 1 181.0648 1.54
183.0808 C13H11O+ 1 183.0804 1.85
184.0876 C11H10N3+ 2 184.0869 3.95
185.1077 C12H13N2+ 1 185.1073 1.76
192.0681 C13H8N2+ 1 192.0682 -0.36
193.0653 C14H9O+ 1 193.0648 2.69
195.0918 C13H11N2+ 1 195.0917 0.69
198.1025 C12H12N3+ 1 198.1026 -0.57
206.0839 C14H10N2+ 1 206.0838 0
207.0914 C14H11N2+ 1 207.0917 -1.57
209.1074 C14H13N2+ 1 209.1073 0.26
211.0754 C14H11O2+ 1 211.0754 0.21
220.0871 C14H10N3+ 1 220.0869 0.98
221.1048 C12H15NO3+ 1 221.1046 0.52
222.1145 C15H14N2+ 1 222.1151 -3.11
231.0796 C15H9N3+ 2 231.0791 2.13
232.0871 C15H10N3+ 2 232.0869 0.93
233.095 C15H11N3+ 2 233.0947 0.95
234.1028 C15H12N3+ 2 234.1026 0.88
235.1109 C15H13N3+ 2 235.1104 2.05
236.118 C15H14N3+ 1 236.1182 -1.16
244.0869 C16H10N3+ 1 244.0869 -0.26
247.1093 C16H13N3+ 1 247.1104 -4.61
248.1171 C16H14N3+ 1 248.1182 -4.49
254.1042 C15H14N2O2+ 1 254.105 -3.14
259.0978 C16H11N4+ 1 259.0978 0.03
260.1058 C16H12N4+ 2 260.1056 0.59
261.1137 C18H15NO+ 2 261.1148 -4.35
262.1201 C16H14N4+ 1 262.1213 -4.46
263.1294 C16H15N4+ 2 263.1291 1.21
272.1049 C17H12N4+ 1 272.1056 -2.78
273.1134 C17H13N4+ 1 273.1135 -0.16
274.1215 C17H14N4+ 2 274.1213 0.7
275.1292 C17H15N4+ 2 275.1291 0.13
276.1371 C17H16N4+ 2 276.1369 0.51
277.1412 C12H17N6O2+ 2 277.1408 1.59
279.0996 C16H13N3O2+ 1 279.1002 -2.21
286.1209 C18H14N4+ 1 286.1213 -1.53
287.1291 C18H15N4+ 2 287.1291 -0.01
288.1372 C18H16N4+ 2 288.1369 0.94
289.1449 C18H17N4+ 2 289.1448 0.44
301.1447 C19H17N4+ 2 301.1448 -0.28
303.1604 C19H19N4+ 2 303.1604 0.06
305.1762 C19H21N4+ 2 305.1761 0.42
409.1452 C28H17N4+ 2 409.1448 0.99
423.1585 C29H19N4+ 1 423.1604 -4.59
424.1665 C29H20N4+ 1 424.1682 -4.19
425.1747 C29H21N4+ 1 425.1761 -3.18
437.1415 C29H17N4O+ 2 437.1397 4.19
439.1904 C30H23N4+ 1 439.1917 -3.06
451.1558 C30H19N4O+ 2 451.1553 1.09
465.1689 C31H21N4O+ 1 465.171 -4.47
469.1667 C30H21N4O2+ 1 469.1659 1.72
483.1808 C31H23N4O2+ 1 483.1816 -1.56
497.2588 C33H31N5+ 1 497.2574 2.72
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
65.0387 18769.9 5
77.0386 34198.3 10
79.0544 87493.7 26
91.0538 8283.6 2
92.0496 94677.8 29
104.0494 34889.9 10
105.0338 23709.6 7
105.0447 15148.1 4
106.0652 305326.5 93
115.0542 67784.2 20
116.0496 12441.2 3
117.0573 11621.2 3
118.0654 9279.8 2
119.0606 34771 10
120.0685 10851.4 3
128.0622 42682.6 13
129.0447 22250.4 6
129.0701 54266.1 16
131.0605 96525 29
132.0687 26796.4 8
133.0284 70108.8 21
133.0762 84262.9 25
139.0546 16167.7 4
141.0699 52502.9 16
142.053 12367.6 3
143.0605 99713.7 30
144.0684 41865.4 12
145.0762 63036.9 19
147.0555 13545.1 4
151.0538 8693.9 2
152.0622 242140.6 74
153.0702 121202.2 37
154.0779 64698 19
155.0604 42818 13
155.0857 128186.1 39
156.0685 14330.6 4
157.0761 65364.6 20
158.0838 50062.1 15
165.07 795563 243
167.0862 38659.5 11
168.0569 72403.9 22
168.0805 8463.3 2
169.0761 20118 6
170.0714 69125.1 21
171.0918 54889.8 16
176.0581 23980 7
181.0651 23435.6 7
183.0808 57462.1 17
184.0876 22652.1 6
185.1077 14290.2 4
192.0681 8916.7 2
193.0653 279164.9 85
195.0918 27383 8
198.1025 12872.1 3
206.0839 55920.5 17
207.0914 84398.9 25
209.1074 15617.8 4
211.0754 156910.5 48
220.0871 179455.5 54
221.1048 98106.5 30
222.1145 40943.5 12
231.0796 44797.8 13
232.0871 82318.3 25
233.095 89610.2 27
234.1028 304118.9 93
235.1109 21350.8 6
236.118 32153.4 9
244.0869 23395.8 7
247.1093 111207.1 34
248.1171 57181.1 17
254.1042 18527.2 5
259.0978 163163.2 49
260.1058 540450.4 165
261.1137 3261105.1 999
262.1201 179651.4 55
263.1294 15591.4 4
272.1049 32668.7 10
273.1134 317003.7 97
274.1215 496742.6 152
275.1292 1416531.8 433
276.1371 1496065.7 458
277.1412 64807.2 19
279.0996 21765.3 6
286.1209 23153.3 7
287.1291 280866.5 86
288.1372 126273.6 38
289.1449 777734.9 238
301.1447 74938.7 22
303.1604 314316 96
305.1762 23510.7 7
409.1452 14418.6 4
423.1585 26973.6 8
424.1665 17101.5 5
425.1747 34399.2 10
437.1415 10933.2 3
439.1904 17338.8 5
451.1558 28945.1 8
465.1689 18191.8 5
469.1667 15398.6 4
483.1808 26763.2 8
497.2588 41257.1 12
//
