ACCESSION: EA280403
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; 30%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 2445
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  161.0352 1 C8H5N2O2+ 161.0346 3.89
  178.0779 1 C14H10+ 178.0777 0.94
  180.0808 1 C13H10N+ 180.0808 0.41
  189.066 1 C10H9N2O2+ 189.0659 0.72
  190.0656 1 C14H8N+ 190.0651 2.71
  191.0455 1 C9H7N2O3+ 191.0451 1.94
  192.0811 1 C14H10N+ 192.0808 1.48
  193.0886 1 C14H11N+ 193.0886 0.05
  194.0966 1 C14H12N+ 194.0964 0.9
  205.0766 1 C14H9N2+ 205.076 2.61
  206.0845 1 C14H10N2+ 206.0838 3.11
  206.1089 1 C16H14+ 206.109 -0.69
  207.0917 1 C14H11N2+ 207.0917 0.27
  208.1123 1 C15H14N+ 208.1121 1.27
  210.0915 1 C14H12NO+ 210.0913 0.52
  218.0969 1 C16H12N+ 218.0964 2.17
  220.0997 1 C15H12N2+ 220.0995 0.91
  233.1079 1 C16H13N2+ 233.1073 2.38
  234.1153 1 C16H14N2+ 234.1151 0.81
  235.0977 1 C14H11N4+ 235.0978 -0.52
  235.1231 1 C16H15N2+ 235.123 0.57
  261.1023 1 C17H13N2O+ 261.1022 0.12
  263.1293 1 C18H17NO+ 263.1305 -4.39
  337.0956 1 C22H13N2O2+ 337.0972 -4.55
  338.106 1 C22H14N2O2+ 338.105 2.9
  349.1092 1 C22H13N4O+ 349.1084 2.38
  350.0921 1 C22H12N3O2+ 350.0924 -0.92
  352.1087 1 C22H14N3O2+ 352.1081 1.89
  366.1142 1 C24H16NO3+ 366.1125 4.75
  367.1203 1 C24H17NO3+ 367.1203 0.12
  380.1399 1 C24H18N3O2+ 380.1394 1.46
  395.1511 1 C24H19N4O2+ 395.1503 2.09
  423.1568 1 C24H19N6O2+ 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
