ACCESSION: MSBNK-Eawag-EA280513
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-03fr-0290000000-8ed1014ce3c441c09502
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.36
77.0386 C6H5+ 1 77.0386 -0.09
79.0543 C6H7+ 1 79.0542 0.67
91.0542 C7H7+ 1 91.0542 -0.62
92.0495 C6H6N+ 1 92.0495 0.37
104.0495 C7H6N+ 1 104.0495 0.14
105.0336 C7H5O+ 1 105.0335 0.85
105.0448 C6H5N2+ 1 105.0447 1.19
106.0652 C7H8N+ 1 106.0651 0.7
107.0728 C7H9N+ 1 107.073 -1.13
115.0543 C9H7+ 1 115.0542 0.64
116.0495 C8H6N+ 1 116.0495 0.3
117.0574 C8H7N+ 1 117.0573 1.11
118.0654 C8H8N+ 1 118.0651 2.15
119.0605 C7H7N2+ 1 119.0604 1.14
120.0682 C7H8N2+ 1 120.0682 -0.08
128.0621 C10H8+ 1 128.0621 0.22
129.045 C8H5N2+ 1 129.0447 2.06
129.07 C10H9+ 1 129.0699 0.65
131.0604 C8H7N2+ 1 131.0604 0.42
132.0684 C8H8N2+ 1 132.0682 1.67
133.0285 C8H5O2+ 1 133.0284 0.63
133.0761 C8H9N2+ 1 133.076 0.42
139.0541 C11H7+ 1 139.0542 -0.98
141.0699 C11H9+ 1 141.0699 0.45
142.0522 C9H6N2+ 1 142.0525 -2.46
143.0604 C9H7N2+ 1 143.0604 0.25
144.0681 C9H8N2+ 1 144.0682 -0.83
145.0761 C9H9N2+ 1 145.076 0.52
146.0845 C9H10N2+ 1 146.0838 4.73
151.0544 C12H7+ 1 151.0542 1.28
152.0621 C12H8+ 1 152.0621 0.45
153.0699 C12H9+ 1 153.0699 0.28
154.0777 C12H10+ 1 154.0777 0.12
155.0605 C10H7N2+ 1 155.0604 0.87
155.0856 C12H11+ 1 155.0855 0.47
156.0683 C10H8N2+ 1 156.0682 0.51
157.076 C10H9N2+ 1 157.076 0.03
158.0839 C10H10N2+ 1 158.0838 0.19
159.0915 C10H11N2+ 1 159.0917 -0.97
165.07 C13H9+ 1 165.0699 0.44
166.0777 C13H10+ 1 166.0777 0.05
167.0856 C13H11+ 1 167.0855 0.5
168.057 C12H8O+ 1 168.057 0.32
168.0809 C12H10N+ 1 168.0808 0.62
169.0762 C11H9N2+ 1 169.076 1.21
170.0713 C10H8N3+ 1 170.0713 0.21
171.0917 C11H11N2+ 1 171.0917 0.09
176.0582 C9H8N2O2+ 1 176.058 1.03
181.0649 C13H9O+ 1 181.0648 0.77
183.0803 C13H11O+ 1 183.0804 -0.61
184.0872 C11H10N3+ 1 184.0869 1.5
185.1074 C12H13N2+ 1 185.1073 0.57
192.0683 C13H8N2+ 1 192.0682 0.68
193.0649 C14H9O+ 1 193.0648 0.41
195.0918 C13H11N2+ 1 195.0917 0.59
198.1028 C12H12N3+ 1 198.1026 1.24
206.0839 C14H10N2+ 1 206.0838 0.34
207.0919 C14H11N2+ 1 207.0917 1.33
209.1073 C14H13N2+ 1 209.1073 -0.12
211.0756 C14H11O2+ 1 211.0754 1.16
220.087 C14H10N3+ 1 220.0869 0.35
221.1074 C15H13N2+ 1 221.1073 0.39
222.1033 C16H14O+ 2 222.1039 -2.87
222.1155 C15H14N2+ 1 222.1151 1.4
231.0793 C15H9N3+ 2 231.0791 1
232.0872 C15H10N3+ 2 232.0869 1.19
233.0949 C15H11N3+ 1 233.0947 0.48
234.1027 C15H12N3+ 1 234.1026 0.45
235.1115 C17H15O+ 2 235.1117 -0.9
236.1184 C15H14N3+ 1 236.1182 0.62
244.0874 C16H10N3+ 2 244.0869 1.79
246.0901 C15H10N4+ 2 246.09 0.58
246.1027 C16H12N3+ 2 246.1026 0.72
247.0979 C15H11N4+ 2 247.0978 0.43
247.1105 C16H13N3+ 2 247.1104 0.49
248.1061 C15H12N4+ 2 248.1056 1.62
248.1186 C16H14N3+ 2 248.1182 1.35
254.1052 C15H14N2O2+ 1 254.105 0.87
259.0979 C16H11N4+ 2 259.0978 0.3
260.1058 C16H12N4+ 2 260.1056 0.55
261.1137 C18H15NO+ 2 261.1148 -4.43
263.13 C18H17NO+ 2 263.1305 -1.96
272.1058 C17H12N4+ 2 272.1056 0.56
273.1135 C17H13N4+ 2 273.1135 0.28
274.1214 C17H14N4+ 2 274.1213 0.3
275.1292 C17H15N4+ 2 275.1291 0.28
276.1372 C17H16N4+ 2 276.1369 1.02
277.1399 C12H17N6O2+ 1 277.1408 -3
279.1004 C16H13N3O2+ 1 279.1002 0.72
286.1213 C18H14N4+ 2 286.1213 0.04
287.1291 C18H15N4+ 2 287.1291 -0.01
288.1372 C18H16N4+ 2 288.1369 0.87
289.1447 C18H17N4+ 2 289.1448 -0.29
290.1481 C13H18N6O2+ 1 290.1486 -1.57
301.1447 C19H17N4+ 2 301.1448 -0.11
302.1528 C19H18N4+ 2 302.1526 0.54
303.1605 C19H19N4+ 2 303.1604 0.19
305.176 C19H21N4+ 2 305.1761 -0.11
409.1454 C28H17N4+ 2 409.1448 1.65
411.1617 C30H21NO+ 2 411.1618 -0.16
423.1605 C29H19N4+ 2 423.1604 0.28
424.1685 C29H20N4+ 2 424.1682 0.66
425.1766 C29H21N4+ 2 425.1761 1.12
437.1388 C29H17N4O+ 1 437.1397 -2.12
437.1743 C30H21N4+ 1 437.1761 -4.08
439.1903 C30H23N4+ 1 439.1917 -3.29
441.2056 C30H25N4+ 1 441.2074 -3.91
451.1559 C30H19N4O+ 2 451.1553 1.34
465.1714 C31H21N4O+ 2 465.171 0.8
469.1649 C30H21N4O2+ 1 469.1659 -2.14
483.1801 C31H23N4O2+ 1 483.1816 -3.03
485.1988 C31H25N4O2+ 1 485.1972 3.25
497.2351 C33H29N4O+ 1 497.2336 3.1
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
65.0386 6259.3 3
77.0386 14457.9 7
79.0543 36830.1 20
91.0542 7113.7 3
92.0495 59265.7 32
104.0495 14036.5 7
105.0336 10947.9 6
105.0448 12399.5 6
106.0652 133336.5 73
107.0728 4766.1 2
115.0543 42873.5 23
116.0495 8342.1 4
117.0574 6866.8 3
118.0654 6774.6 3
119.0605 19378 10
120.0682 5954.6 3
128.0621 26311.1 14
129.045 13121 7
129.07 31741.5 17
131.0604 54676.5 30
132.0684 10405.6 5
133.0285 40344.7 22
133.0761 55434 30
139.0541 9681.7 5
141.0699 33165.4 18
142.0522 4959.5 2
143.0604 59689.5 32
144.0681 23716.5 13
145.0761 33072.9 18
146.0845 5121.3 2
151.0544 8637.6 4
152.0621 144521.7 79
153.0699 65125.1 35
154.0777 28984.9 15
155.0605 22211.4 12
155.0856 71148.3 39
156.0683 11008.3 6
157.076 33392.6 18
158.0839 26119.9 14
159.0915 7223.2 3
165.07 458225.8 252
166.0777 44359.3 24
167.0856 22924.3 12
168.057 41936.7 23
168.0809 4634.5 2
169.0762 17499.9 9
170.0713 45266 24
171.0917 25298.3 13
176.0582 11869.2 6
181.0649 13393 7
183.0803 34560.7 19
184.0872 9908.3 5
185.1074 5303.1 2
192.0683 4609.5 2
193.0649 158646.7 87
195.0918 11918.6 6
198.1028 3241.7 1
206.0839 36448.5 20
207.0919 49165.5 27
209.1073 7487.9 4
211.0756 80541.9 44
220.087 107464.9 59
221.1074 43716.2 24
222.1033 4856.5 2
222.1155 17274.2 9
231.0793 23378.3 12
232.0872 39375.1 21
233.0949 41944.5 23
234.1027 154338 84
235.1115 9037.1 4
236.1184 18906 10
244.0874 17706.2 9
246.0901 83121.2 45
246.1027 54233 29
247.0979 28342 15
247.1105 63557.4 35
248.1061 17029.5 9
248.1186 27106.4 14
254.1052 13702.1 7
259.0979 93907.8 51
260.1058 311232.6 171
261.1137 1814026.6 999
263.13 7542.2 4
272.1058 17944.7 9
273.1135 192588 106
274.1214 290075 159
275.1292 830686.7 457
276.1372 859514.8 473
277.1399 21260.2 11
279.1004 11550.9 6
286.1213 13491.8 7
287.1291 156263.1 86
288.1372 61273.8 33
289.1447 433160.5 238
290.1481 14835.5 8
301.1447 34068 18
302.1528 10555.4 5
303.1605 178399.9 98
305.176 14619.7 8
409.1454 5263.3 2
411.1617 4107.7 2
423.1605 15245.2 8
424.1685 6142.6 3
425.1766 15568.9 8
437.1388 4750.9 2
437.1743 4661.9 2
439.1903 6443.1 3
441.2056 4032.2 2
451.1559 17275.3 9
465.1714 8418.8 4
469.1649 8977.8 4
483.1801 8631.9 4
485.1988 10922 6
497.2351 7069.6 3
//
