ACCESSION: MSBNK-Eawag-EA280404
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-052f-0892000000-fbf84d949230e0f7cdcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0497 C10H6N+ 1 140.0495 1.89
  152.0618 C12H8+ 1 152.0621 -1.52
  153.07 C12H9+ 1 153.0699 1.07
  161.0351 C8H5N2O2+ 1 161.0346 3.7
  165.07 C13H9+ 1 165.0699 0.81
  167.0853 C13H11+ 1 167.0855 -1.36
  173.035 C9H5N2O2+ 1 173.0346 2.35
  175.0495 C9H7N2O2+ 2 175.0502 -3.96
  177.0578 C13H7N+ 1 177.0573 2.82
  178.0779 C14H10+ 1 178.0777 0.83
  179.0848 C14H11+ 1 179.0855 -4.17
  180.0808 C13H10N+ 1 180.0808 0.3
  189.066 C10H9N2O2+ 1 189.0659 0.72
  190.0653 C14H8N+ 1 190.0651 1.02
  191.0456 C9H7N2O3+ 1 191.0451 2.47
  191.0731 C14H9N+ 1 191.073 0.57
  192.0808 C14H10N+ 1 192.0808 0.33
  193.0887 C14H11N+ 1 193.0886 0.41
  194.0966 C14H12N+ 1 194.0964 0.69
  196.0761 C13H10NO+ 1 196.0757 2.14
  205.0755 C14H9N2+ 1 205.076 -2.41
  206.0842 C14H10N2+ 1 206.0838 1.94
  207.0917 C14H11N2+ 1 207.0917 0.31
  208.1123 C15H14N+ 1 208.1121 1.22
  210.0914 C14H12NO+ 1 210.0913 0.33
  217.0891 C16H11N+ 1 217.0886 2.48
  218.0962 C16H12N+ 1 218.0964 -1.13
  219.0913 C15H11N2+ 1 219.0917 -1.89
  220.0999 C15H12N2+ 1 220.0995 1.64
  234.1153 C16H14N2+ 1 234.1151 0.81
  235.0974 C14H11N4+ 1 235.0978 -1.84
  235.123 C16H15N2+ 1 235.123 0.11
  263.1305 C18H17NO+ 1 263.1305 0.13
  308.118 C21H14N3+ 2 308.1182 -0.63
  309.103 C21H13N2O+ 1 309.1022 2.49
  310.1091 C21H14N2O+ 2 310.1101 -3.17
  324.1139 C23H16O2+ 2 324.1145 -1.73
  337.0957 C22H13N2O2+ 2 337.0972 -4.19
  338.1049 C22H14N2O2+ 2 338.105 -0.15
  349.1077 C22H13N4O+ 1 349.1084 -2
  350.0931 C22H12N3O2+ 2 350.0924 1.99
  352.1085 C22H14N3O2+ 2 352.1081 1.3
  367.121 C24H17NO3+ 1 367.1203 1.87
  380.1391 C24H18N3O2+ 2 380.1394 -0.61
  395.1493 C24H19N4O2+ 1 395.1503 -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
//