ACCESSION: MSBNK-Eawag-EA280512
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-004i-0190000000-24d6dc729edb2e402cb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0544 C6H7+ 1 79.0542 2.07
92.0495 C6H6N+ 1 92.0495 0.37
104.0494 C7H6N+ 1 104.0495 -0.92
105.0336 C7H5O+ 1 105.0335 0.94
106.0652 C7H8N+ 1 106.0651 0.7
107.073 C7H9N+ 1 107.073 0.37
115.0541 C9H7+ 1 115.0542 -0.93
119.0605 C7H7N2+ 1 119.0604 0.8
120.0685 C7H8N2+ 1 120.0682 2.58
128.0624 C10H8+ 1 128.0621 2.41
129.0701 C10H9+ 1 129.0699 1.73
131.0604 C8H7N2+ 1 131.0604 0.27
132.0683 C8H8N2+ 1 132.0682 0.76
133.0285 C8H5O2+ 1 133.0284 0.48
133.0762 C8H9N2+ 1 133.076 1.02
141.0699 C11H9+ 1 141.0699 0.02
143.0604 C9H7N2+ 1 143.0604 -0.03
144.0682 C9H8N2+ 1 144.0682 0.21
145.0762 C9H9N2+ 1 145.076 1.35
146.0839 C9H10N2+ 1 146.0838 0.41
152.0621 C12H8+ 1 152.0621 0.52
153.07 C12H9+ 1 153.0699 0.74
154.0779 C12H10+ 1 154.0777 1.16
155.0604 C10H7N2+ 1 155.0604 0.1
155.0856 C12H11+ 1 155.0855 0.67
157.076 C10H9N2+ 1 157.076 -0.22
158.084 C10H10N2+ 1 158.0838 0.89
159.0911 C10H11N2+ 1 159.0917 -3.49
165.07 C13H9+ 1 165.0699 0.69
166.0778 C13H10+ 1 166.0777 0.47
167.0857 C13H11+ 1 167.0855 0.8
168.0572 C12H8O+ 1 168.057 1.15
170.0715 C10H8N3+ 1 170.0713 1.27
171.0916 C11H11N2+ 1 171.0917 -0.2
176.0579 C9H8N2O2+ 1 176.058 -0.51
181.0648 C13H9O+ 1 181.0648 0.05
183.0806 C13H11O+ 1 183.0804 0.76
193.0649 C14H9O+ 1 193.0648 0.77
194.067 C7H8N5O2+ 1 194.0673 -1.19
206.0836 C14H10N2+ 1 206.0838 -1.21
207.0927 C14H11N2+ 1 207.0917 4.76
211.0755 C14H11O2+ 1 211.0754 0.92
212.0786 C7H10N5O3+ 1 212.0778 3.89
220.087 C14H10N3+ 1 220.0869 0.26
221.1074 C15H13N2+ 1 221.1073 0.34
222.1153 C15H14N2+ 1 222.1151 0.86
233.0951 C15H11N3+ 2 233.0947 1.55
234.1027 C15H12N3+ 1 234.1026 0.67
235.1112 C17H15O+ 2 235.1117 -2.26
236.118 C15H14N3+ 1 236.1182 -0.91
246.0898 C15H10N4+ 1 246.09 -1.01
246.1028 C16H12N3+ 2 246.1026 0.8
247.0978 C15H11N4+ 1 247.0978 -0.01
247.1108 C16H13N3+ 2 247.1104 1.46
248.1055 C15H12N4+ 1 248.1056 -0.52
248.1183 C16H14N3+ 1 248.1182 0.23
254.1048 C15H14N2O2+ 1 254.105 -0.55
259.0974 C16H11N4+ 1 259.0978 -1.67
260.1058 C16H12N4+ 2 260.1056 0.59
261.1137 C18H15NO+ 2 261.1148 -4.16
262.1224 C16H14N4+ 2 262.1213 4.24
263.1308 C18H17NO+ 1 263.1305 1.23
272.1054 C17H12N4+ 1 272.1056 -0.91
273.1136 C17H13N4+ 2 273.1135 0.5
274.1215 C17H14N4+ 2 274.1213 0.63
275.1293 C17H15N4+ 2 275.1291 0.46
276.1371 C17H16N4+ 2 276.1369 0.66
277.1405 C12H17N6O2+ 1 277.1408 -0.9
279.1002 C16H13N3O2+ 1 279.1002 0.04
287.1291 C18H15N4+ 2 287.1291 0.06
288.1369 C18H16N4+ 2 288.1369 -0.03
289.1448 C18H17N4+ 2 289.1448 0.23
290.1486 C13H18N6O2+ 2 290.1486 0.02
301.1449 C19H17N4+ 2 301.1448 0.29
302.1526 C19H18N4+ 2 302.1526 0.07
303.1605 C19H19N4+ 2 303.1604 0.22
304.164 C14H20N6O2+ 1 304.1642 -0.61
305.176 C19H21N4+ 2 305.1761 -0.11
306.1805 C14H22N6O2+ 2 306.1799 1.88
308.1262 C17H16N4O2+ 1 308.1268 -1.97
317.176 C20H21N4+ 2 317.1761 -0.29
409.1436 C28H17N4+ 1 409.1448 -2.96
411.1612 C30H21NO+ 2 411.1618 -1.28
425.1762 C29H21N4+ 2 425.1761 0.25
439.1538 C29H19N4O+ 1 439.1553 -3.55
439.1913 C30H23N4+ 2 439.1917 -1.05
441.2068 C30H25N4+ 2 441.2074 -1.25
451.1549 C30H19N4O+ 2 451.1553 -0.88
452.163 C30H20N4O+ 2 452.1632 -0.29
453.1724 C32H23NO2+ 2 453.1723 0.13
455.1873 C30H23N4O+ 2 455.1866 1.43
465.1714 C31H21N4O+ 2 465.171 0.93
467.1868 C31H23N4O+ 2 467.1866 0.33
468.1912 C26H24N6O3+ 1 468.1904 1.71
471.1807 C30H23N4O2+ 1 471.1816 -1.85
483.1816 C31H23N4O2+ 1 483.1816 0.12
485.1972 C31H25N4O2+ 1 485.1972 0.1
497.233 C33H29N4O+ 1 497.2336 -1.18
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
79.0544 10869.7 3
92.0495 7793.4 2
104.0494 4854.5 1
105.0336 9085.1 2
106.0652 72475.6 22
107.073 5312.6 1
115.0541 8544 2
119.0605 8317.5 2
120.0685 4094.5 1
128.0624 8076.9 2
129.0701 8797 2
131.0604 23168.8 7
132.0683 5997.5 1
133.0285 48848.3 14
133.0762 33712.2 10
141.0699 24085.6 7
143.0604 12074.7 3
144.0682 11018.6 3
145.0762 23272.3 7
146.0839 5064.8 1
152.0621 104309.4 31
153.07 42419.4 12
154.0779 18971.9 5
155.0604 6858.3 2
155.0856 111889.2 34
157.076 13260.5 4
158.084 19459.9 5
159.0911 3789.7 1
165.07 273092.2 83
166.0778 51810.7 15
167.0857 47013.9 14
168.0572 21929.2 6
170.0715 18651.6 5
171.0916 14002 4
176.0579 8170.2 2
181.0648 8524.3 2
183.0806 67754.6 20
193.0649 326599.5 99
194.067 5747.8 1
206.0836 5855.2 1
207.0927 6734.6 2
211.0755 368755.5 112
212.0786 8242.2 2
220.087 20948.4 6
221.1074 16622.5 5
222.1153 16913.5 5
233.0951 11542.2 3
234.1027 42216.5 12
235.1112 8587.8 2
236.118 8192.6 2
246.0898 12648.9 3
246.1028 25707.1 7
247.0978 20085.7 6
247.1108 31600.2 9
248.1055 5561.2 1
248.1183 16734.7 5
254.1048 16603.7 5
259.0974 17813.8 5
260.1058 100619.6 30
261.1137 1402862.3 427
262.1224 92909.6 28
263.1308 7414.3 2
272.1054 4484.7 1
273.1136 54733.6 16
274.1215 139013 42
275.1293 778126.4 236
276.1371 3280710.4 999
277.1405 104084.3 31
279.1002 13507.7 4
287.1291 118692.1 36
288.1369 69180.8 21
289.1448 1123431.9 342
290.1486 27651.2 8
301.1449 43437.1 13
302.1526 34100.8 10
303.1605 504939.6 153
304.164 12146.1 3
305.176 151587.8 46
306.1805 3615.6 1
308.1262 6239.9 1
317.176 27672.5 8
409.1436 3435.9 1
411.1612 7504.6 2
425.1762 16482 5
439.1538 9933 3
439.1913 11044.5 3
441.2068 15559.7 4
451.1549 8679.3 2
452.163 6500.4 1
453.1724 19380.8 5
455.1873 9342.3 2
465.1714 8696.1 2
467.1868 66439.9 20
468.1912 5529.8 1
471.1807 14861.6 4
483.1816 7862.1 2
485.1972 62993.2 19
497.233 9589.3 2
//