ACCESSION: MSBNK-Eawag-EA280407
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0ftf-0910000000-8a887e64aa26b17819f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.35
  80.0498 C5H6N+ 1 80.0495 4.18
  90.0338 C6H4N+ 1 90.0338 0.05
  91.0544 C7H7+ 1 91.0542 1.46
  105.0448 C6H5N2+ 1 105.0447 0.62
  115.0543 C9H7+ 1 115.0542 0.55
  116.0495 C8H6N+ 1 116.0495 0.3
  117.0447 C7H5N2+ 1 117.0447 -0.04
  139.0548 C11H7+ 1 139.0542 4.27
  140.0495 C10H6N+ 1 140.0495 -0.18
  141.0701 C11H9+ 1 141.0699 1.23
  152.0622 C12H8+ 1 152.0621 1.04
  153.0701 C12H9+ 1 153.0699 1.26
  154.0654 C11H8N+ 1 154.0651 1.59
  155.061 C10H7N2+ 1 155.0604 3.97
  161.0346 C8H5N2O2+ 1 161.0346 0.04
  163.0543 C13H7+ 1 163.0542 0.57
  164.0489 C12H6N+ 1 164.0495 -3.39
  164.0622 C13H8+ 1 164.0621 1.15
  165.07 C13H9+ 1 165.0699 0.99
  166.0654 C12H8N+ 1 166.0651 1.83
  166.0773 C13H10+ 1 166.0777 -2.48
  167.0731 C12H9N+ 1 167.073 0.89
  173.0342 C9H5N2O2+ 1 173.0346 -2.16
  176.0621 C14H8+ 1 176.0621 0.39
  177.0577 C13H7N+ 1 177.0573 2.09
  178.0777 C14H10+ 1 178.0777 -0.12
  179.0728 C13H9N+ 1 179.073 -0.84
  180.0808 C13H10N+ 1 180.0808 0.41
  181.0768 C12H9N2+ 1 181.076 4.45
  190.0653 C14H8N+ 1 190.0651 0.97
  191.0729 C14H9N+ 1 191.073 -0.42
  193.0883 C14H11N+ 1 193.0886 -1.35
  194.0963 C14H12N+ 1 194.0964 -0.7
  196.0762 C13H10NO+ 1 196.0757 2.34
  205.0762 C14H9N2+ 1 205.076 0.66
  206.0841 C14H10N2+ 1 206.0838 1.36
  207.0924 C14H11N2+ 1 207.0917 3.26
  216.0811 C16H10N+ 1 216.0808 1.5
  217.0885 C16H11N+ 1 217.0886 -0.65
  218.0841 C15H10N2+ 1 218.0838 0.96
  219.092 C15H11N2+ 1 219.0917 1.67
  233.1067 C16H13N2+ 1 233.1073 -2.68
  254.0965 C19H12N+ 1 254.0964 0.37
  263.133 C7H17N7O4+ 1 263.1337 -2.48
  279.0909 C20H11N2+ 1 279.0917 -2.63
  281.1066 C20H13N2+ 1 281.1073 -2.47
  293.0948 C20H11N3+ 2 293.0947 0.11
  294.0782 C20H10N2O+ 2 294.0788 -1.78
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  77.0386 14967.2 56
  80.0498 5411.1 20
  90.0338 8426 31
  91.0544 8305.8 31
  105.0448 24470.4 92
  115.0543 6410.4 24
  116.0495 5440.1 20
  117.0447 6306.9 23
  139.0548 3889.4 14
  140.0495 22017.6 82
  141.0701 4977.5 18
  152.0622 161143.6 606
  153.0701 53780.6 202
  154.0654 6462.2 24
  155.061 14519 54
  161.0346 22218.3 83
  163.0543 32678.6 122
  164.0489 6534.4 24
  164.0622 20560 77
  165.07 265590.2 999
  166.0654 15171.6 57
  166.0773 9335 35
  167.0731 9829.8 36
  173.0342 4381.7 16
  176.0621 15292.3 57
  177.0577 77278.2 290
  178.0777 142870.6 537
  179.0728 44136.8 166
  180.0808 69759 262
  181.0768 4413 16
  190.0653 238466.1 896
  191.0729 67063.3 252
  192.0796 87462.83135 328
  193.0883 29833.2 112
  194.0963 9720.4 36
  196.0762 4262.9 16
  205.0762 117577.8 442
  206.0841 27072.2 101
  207.0924 10220.3 38
  216.0811 8476.3 31
  217.0885 6801.2 25
  218.0841 5781.4 21
  219.092 29664.7 111
  233.1067 12606.2 47
  254.0965 10940.4 41
  263.133 4642.3 17
  279.0909 9720.7 36
  281.1066 5577.6 20
  293.0948 6372.3 23
  294.0782 6178.4 23
//