ACCESSION: MSBNK-Eawag-EA280410
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 15000
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$SPLASH: splash10-052f-0892000000-aadfb13bbceced2abed1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0494 C10H6N+ 1 140.0495 -0.68
  141.0706 C11H9+ 1 141.0699 4.91
  152.0621 C12H8+ 1 152.0621 0.45
  153.07 C12H9+ 1 153.0699 0.81
  161.0346 C8H5N2O2+ 1 161.0346 0.22
  163.0544 C13H7+ 1 163.0542 1.19
  165.07 C13H9+ 1 165.0699 0.44
  166.0647 C12H8N+ 1 166.0651 -2.44
  167.0725 C12H9N+ 1 167.073 -2.82
  167.0856 C13H11+ 1 167.0855 0.44
  173.0347 C9H5N2O2+ 1 173.0346 0.84
  175.0504 C9H7N2O2+ 1 175.0502 0.95
  177.0573 C13H7N+ 1 177.0573 -0.12
  178.0779 C14H10+ 1 178.0777 0.94
  179.0451 C8H7N2O3+ 1 179.0451 -0.1
  179.0736 C13H9N+ 1 179.073 3.4
  179.0854 C14H11+ 1 179.0855 -0.93
  180.0808 C13H10N+ 1 180.0808 0.36
  189.0659 C10H9N2O2+ 1 189.0659 0.14
  190.0652 C14H8N+ 1 190.0651 0.29
  191.0453 C9H7N2O3+ 1 191.0451 0.85
  191.073 C14H9N+ 1 191.073 0.15
  192.0684 C13H8N2+ 1 192.0682 1.25
  192.0808 C14H10N+ 1 192.0808 0.28
  193.0887 C14H11N+ 1 193.0886 0.41
  194.0965 C14H12N+ 1 194.0964 0.23
  205.076 C14H9N2+ 1 205.076 0.07
  206.0839 C14H10N2+ 1 206.0838 0.1
  206.1096 C16H14+ 1 206.109 2.95
  207.0917 C14H11N2+ 1 207.0917 0.27
  208.0765 C14H10NO+ 1 208.0757 4.08
  208.112 C15H14N+ 1 208.1121 -0.17
  210.0914 C14H12NO+ 1 210.0913 0.05
  217.088 C16H11N+ 1 217.0886 -2.91
  218.0964 C16H12N+ 1 218.0964 -0.12
  219.0916 C15H11N2+ 1 219.0917 -0.43
  220.0995 C15H12N2+ 1 220.0995 0.14
  233.1074 C16H13N2+ 1 233.1073 0.32
  234.1151 C16H14N2+ 1 234.1151 -0.17
  235.0977 C14H11N4+ 1 235.0978 -0.56
  235.123 C16H15N2+ 1 235.123 -0.06
  263.1295 C18H17NO+ 2 263.1305 -3.71
  308.1184 C21H14N3+ 2 308.1182 0.64
  309.1025 C21H13N2O+ 1 309.1022 0.75
  310.1118 C10H14N8O4+ 1 310.1133 -4.55
  324.1142 C23H16O2+ 2 324.1145 -0.96
  337.098 C22H13N2O2+ 1 337.0972 2.48
  338.1049 C22H14N2O2+ 2 338.105 -0.32
  349.1082 C22H13N4O+ 2 349.1084 -0.54
  350.0925 C22H12N3O2+ 3 350.0924 0.28
  351.0999 C22H13N3O2+ 3 351.1002 -0.82
  352.1082 C22H14N3O2+ 3 352.1081 0.56
  366.1122 C24H16NO3+ 2 366.1125 -0.74
  367.12 C24H17NO3+ 2 367.1203 -0.67
  380.1393 C24H18N3O2+ 2 380.1394 -0.14
  395.151 C24H19N4O2+ 1 395.1503 1.82
  423.1635 C20H21N7O4+ 1 423.165 -3.53
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  140.0494 3552.2 14
  141.0706 1688.5 6
  152.0621 3475.9 14
  153.07 12058.7 49
  161.0346 15228.7 62
  163.0544 4312.4 17
  165.07 40071.5 165
  166.0647 2688.3 11
  167.0725 3609.3 14
  167.0856 14157.7 58
  173.0347 10591.9 43
  175.0504 2801.4 11
  177.0573 2956.3 12
  178.0779 45027.1 186
  179.0451 5875.4 24
  179.0736 3614.5 14
  179.0854 8306 34
  180.0808 94929.8 392
  189.0659 25128.6 103
  190.0652 66642.9 275
  191.0453 5897 24
  191.073 18911.8 78
  192.0684 12842.3 53
  192.0808 144167.5 595
  193.0887 56489.9 233
  194.0965 113924.5 470
  205.076 15894.7 65
  206.0839 54434.1 224
  206.1096 3992.6 16
  207.0917 241695.2 999
  208.0765 3149.9 13
  208.112 25426.4 105
  210.0914 133424.6 551
  217.088 3669.4 15
  218.0964 24378.9 100
  219.0916 14299.1 59
  220.0995 27439 113
  233.1074 9017.2 37
  234.1151 45351.9 187
  235.0977 10339.5 42
  235.123 115215.9 476
  263.1295 21304.3 88
  308.1184 9872.5 40
  309.1025 18562 76
  310.1118 4799.6 19
  324.1142 5638.5 23
  337.098 10211.8 42
  338.1049 11520.5 47
  349.1082 17386.5 71
  350.0925 27121.3 112
  351.0999 2676.6 11
  352.1082 110637.3 457
  366.1122 3427.6 14
  367.12 7261.9 30
  380.1393 6162 25
  395.151 5958.1 24
  423.1635 2722.4 11
//