ACCESSION: MSBNK-Eawag-EA280403
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 30%; 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 2804
CH$NAME: Candesartan
CH$NAME: 2-ethoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]benzimidazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H20N6O3
CH$EXACT_MASS: 440.1597
CH$SMILES: c1(ccccc1c1ccc(Cn2c(nc3c2c(C(=O)O)ccc3)OCC)cc1)c1nnn[nH]1
CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
CH$LINK: CAS
139481-59-7
CH$LINK: CHEBI
3347
CH$LINK: KEGG
C07468
CH$LINK: PUBCHEM
CID:2541
CH$LINK: INCHIKEY
HTQMVQVXFRQIKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2445
CH$LINK: COMPTOX
DTXSID0022725
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 441.1683
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
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: splash10-03dr-0192000000-7f13db6e80afed497be0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
161.0352 C8H5N2O2+ 1 161.0346 3.89
178.0779 C14H10+ 1 178.0777 0.94
180.0808 C13H10N+ 1 180.0808 0.41
189.066 C10H9N2O2+ 1 189.0659 0.72
190.0656 C14H8N+ 1 190.0651 2.71
191.0455 C9H7N2O3+ 1 191.0451 1.94
192.0811 C14H10N+ 1 192.0808 1.48
193.0886 C14H11N+ 1 193.0886 0.05
194.0966 C14H12N+ 1 194.0964 0.9
205.0766 C14H9N2+ 1 205.076 2.61
206.0845 C14H10N2+ 1 206.0838 3.11
206.1089 C16H14+ 1 206.109 -0.69
207.0917 C14H11N2+ 1 207.0917 0.27
208.1123 C15H14N+ 1 208.1121 1.27
210.0915 C14H12NO+ 1 210.0913 0.52
218.0969 C16H12N+ 1 218.0964 2.17
220.0997 C15H12N2+ 1 220.0995 0.91
233.1079 C16H13N2+ 1 233.1073 2.38
234.1153 C16H14N2+ 1 234.1151 0.81
235.0977 C14H11N4+ 1 235.0978 -0.52
235.1231 C16H15N2+ 1 235.123 0.57
261.1023 C17H13N2O+ 1 261.1022 0.12
263.1293 C18H17NO+ 2 263.1305 -4.39
337.0956 C22H13N2O2+ 2 337.0972 -4.55
338.106 C22H14N2O2+ 1 338.105 2.9
349.1092 C22H13N4O+ 2 349.1084 2.38
350.0921 C22H12N3O2+ 3 350.0924 -0.92
352.1087 C22H14N3O2+ 2 352.1081 1.89
366.1142 C24H16NO3+ 1 366.1125 4.75
367.1203 C24H17NO3+ 2 367.1203 0.12
380.1399 C24H18N3O2+ 2 380.1394 1.46
395.1511 C24H19N4O2+ 1 395.1503 2.09
423.1568 C24H19N6O2+ 1 423.1564 0.94
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
161.0352 9364.2 15
178.0779 19408.8 32
180.0808 28937.9 49
189.066 33286.7 56
190.0656 24809.4 42
191.0455 17794.5 30
192.0811 114382.3 194
193.0886 34471.1 58
194.0966 86855 147
205.0766 5300.8 9
206.0845 18132.6 30
206.1089 7326.8 12
207.0917 295915.2 502
208.1123 45395.9 77
210.0915 131716.3 223
218.0969 33030.9 56
220.0997 36341.5 61
233.1079 10902.1 18
234.1153 27233.4 46
235.0977 123068.9 209
235.1231 361166.9 613
261.1023 5066 8
263.1293 588173.5 999
337.0956 10229.1 17
338.106 105521.7 179
349.1092 24114 40
350.0921 54518.9 92
352.1087 159080.6 270
366.1142 5209.8 8
367.1203 11969.4 20
380.1399 73990.3 125
395.1511 117984.4 200
423.1568 73573.8 124
//
