ACCESSION: EA280404
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  140.0497 1 C10H6N+ 140.0495 1.89
  152.0618 1 C12H8+ 152.0621 -1.52
  153.07 1 C12H9+ 153.0699 1.07
  161.0351 1 C8H5N2O2+ 161.0346 3.7
  165.07 1 C13H9+ 165.0699 0.81
  167.0853 1 C13H11+ 167.0855 -1.36
  173.035 1 C9H5N2O2+ 173.0346 2.35
  175.0495 1 C9H7N2O2+ 175.0502 -3.96
  177.0578 1 C13H7N+ 177.0573 2.82
  178.0779 1 C14H10+ 178.0777 0.83
  179.0848 1 C14H11+ 179.0855 -4.17
  180.0808 1 C13H10N+ 180.0808 0.3
  189.066 1 C10H9N2O2+ 189.0659 0.72
  190.0653 1 C14H8N+ 190.0651 1.02
  191.0456 1 C9H7N2O3+ 191.0451 2.47
  191.0731 1 C14H9N+ 191.073 0.57
  192.0808 1 C14H10N+ 192.0808 0.33
  193.0887 1 C14H11N+ 193.0886 0.41
  194.0966 1 C14H12N+ 194.0964 0.69
  196.0761 1 C13H10NO+ 196.0757 2.14
  205.0755 1 C14H9N2+ 205.076 -2.41
  206.0842 1 C14H10N2+ 206.0838 1.94
  207.0917 1 C14H11N2+ 207.0917 0.31
  208.1123 1 C15H14N+ 208.1121 1.22
  210.0914 1 C14H12NO+ 210.0913 0.33
  217.0891 1 C16H11N+ 217.0886 2.48
  218.0962 1 C16H12N+ 218.0964 -1.13
  219.0913 1 C15H11N2+ 219.0917 -1.89
  220.0999 1 C15H12N2+ 220.0995 1.64
  234.1153 1 C16H14N2+ 234.1151 0.81
  235.0974 1 C14H11N4+ 235.0978 -1.84
  235.123 1 C16H15N2+ 235.123 0.11
  263.1305 1 C18H17NO+ 263.1305 0.13
  308.118 1 C21H14N3+ 308.1182 -0.63
  309.103 1 C21H13N2O+ 309.1022 2.49
  310.1091 1 C21H14N2O+ 310.1101 -3.17
  324.1139 1 C23H16O2+ 324.1145 -1.73
  337.0957 1 C22H13N2O2+ 337.0972 -4.19
  338.1049 1 C22H14N2O2+ 338.105 -0.15
  349.1077 1 C22H13N4O+ 349.1084 -2
  350.0931 1 C22H12N3O2+ 350.0924 1.99
  352.1085 1 C22H14N3O2+ 352.1081 1.3
  367.121 1 C24H17NO3+ 367.1203 1.87
  380.1391 1 C24H18N3O2+ 380.1394 -0.61
  395.1493 1 C24H19N4O2+ 395.1503 -2.33
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  140.0497 4572.1 11
  152.0618 7565.1 19
  153.07 16921.5 42
  161.0351 28895.1 73
  165.07 71784.6 181
  167.0853 23098.5 58
  173.035 13280.3 33
  175.0495 7056.5 17
  177.0578 6722.4 17
  178.0779 70196 177
  179.0848 12339.1 31
  180.0808 133352.7 337
  189.066 32032.5 81
  190.0653 96710.1 244
  191.0456 6911.8 17
  191.0731 29136.9 73
  192.0808 248425.3 629
  193.0887 88014.1 222
  194.0966 164470.5 416
  196.0761 4659.7 11
  205.0755 29928.1 75
  206.0842 87709.7 222
  207.0917 394540.6 999
  208.1123 38640.8 97
  210.0914 211057.6 534
  217.0891 4938.6 12
  218.0962 30212.4 76
  219.0913 20140.4 50
  220.0999 42406.9 107
  234.1153 64739.2 163
  235.0974 16563.8 41
  235.123 166777.5 422
  263.1305 30952.9 78
  308.118 15691.8 39
  309.103 27884.5 70
  310.1091 9259.8 23
  324.1139 7434.9 18
  337.0957 11240.7 28
  338.1049 28022.4 70
  349.1077 19431.6 49
  350.0931 49280.1 124
  352.1085 185059.5 468
  367.121 6524.7 16
  380.1391 7614 19
  395.1493 6234 15
