ACCESSION: MSBNK-Eawag-EA280405
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0931000000-f09988e63e0ff1ee7c41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.15
  115.0541 C9H7+ 1 115.0542 -1.19
  140.0499 C10H6N+ 1 140.0495 2.96
  152.0621 C12H8+ 1 152.0621 0.32
  153.07 C12H9+ 1 153.0699 0.81
  161.0345 C8H5N2O2+ 1 161.0346 -0.02
  163.0539 C13H7+ 1 163.0542 -1.76
  165.07 C13H9+ 1 165.0699 0.5
  166.0656 C12H8N+ 1 166.0651 2.62
  166.0773 C13H10+ 1 166.0777 -2.48
  167.0856 C13H11+ 1 167.0855 0.32
  173.0346 C9H5N2O2+ 1 173.0346 0.09
  175.0509 C9H7N2O2+ 1 175.0502 3.92
  177.0576 C13H7N+ 1 177.0573 1.46
  178.0778 C14H10+ 1 178.0777 0.44
  179.0459 C8H7N2O3+ 1 179.0451 4.25
  179.0731 C13H9N+ 1 179.073 1
  180.0808 C13H10N+ 1 180.0808 0.08
  189.0656 C10H9N2O2+ 1 189.0659 -1.55
  190.0653 C14H8N+ 1 190.0651 0.92
  191.0732 C14H9N+ 1 191.073 1.2
  192.0802 C14H10N+ 1 192.0808 -2.79
  193.0886 C14H11N+ 1 193.0886 -0.11
  194.0965 C14H12N+ 1 194.0964 0.23
  196.0758 C13H10NO+ 1 196.0757 0.66
  205.0759 C14H9N2+ 1 205.076 -0.8
  206.0839 C14H10N2+ 1 206.0838 0.34
  207.0917 C14H11N2+ 1 207.0917 0.03
  208.0761 C14H10NO+ 1 208.0757 2.06
  208.1115 C15H14N+ 1 208.1121 -2.67
  210.0914 C14H12NO+ 1 210.0913 0.19
  217.0889 C16H11N+ 1 217.0886 1.42
  218.0965 C16H12N+ 1 218.0964 0.52
  219.0919 C15H11N2+ 1 219.0917 0.85
  220.1001 C15H12N2+ 1 220.0995 2.64
  233.1072 C16H13N2+ 1 233.1073 -0.54
  234.1154 C16H14N2+ 1 234.1151 0.9
  235.1227 C16H15N2+ 1 235.123 -1.13
  282.092 C20H12NO+ 1 282.0913 2.37
  297.1014 C20H13N2O+ 2 297.1022 -2.76
  308.1173 C21H14N3+ 1 308.1182 -2.93
  309.1023 C21H13N2O+ 2 309.1022 0.03
  310.1112 C21H14N2O+ 1 310.1101 3.66
  322.097 C21H12N3O+ 2 322.0975 -1.45
  324.1135 C21H14N3O+ 2 324.1131 0.99
  334.0963 C20H10N6+ 2 334.0961 0.43
  337.0958 C22H13N2O2+ 2 337.0972 -3.87
  350.092 C22H12N3O2+ 3 350.0924 -1.09
  351.1018 C22H13N3O2+ 2 351.1002 4.36
  352.1084 C22H14N3O2+ 3 352.1081 1.04
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  91.0542 3247.1 15
  115.0541 5502.7 25
  140.0499 12861.1 60
  152.0621 30922 145
  153.07 59388.6 278
  161.0345 49784 233
  163.0539 13723.3 64
  165.07 199538 936
  166.0656 10157 47
  166.0773 7096.5 33
  167.0856 22906.4 107
  173.0346 20679.6 97
  175.0509 7927.6 37
  177.0576 28594.3 134
  178.0778 125630.8 589
  179.0459 8680.8 40
  179.0731 21055.8 98
  180.0808 182765 858
  189.0656 14936.7 70
  190.0653 166197.4 780
  191.0732 86138.7 404
  192.0802 212784.6 999
  193.0886 82158.2 385
  194.0965 110418.7 518
  196.0758 6805.2 31
  205.0759 69058.6 324
  206.0839 114251.2 536
  207.0917 166369.9 781
  208.0761 5707.8 26
  208.1115 14273.6 67
  210.0914 78308 367
  217.0889 14047.4 65
  218.0965 15999.9 75
  219.0919 40956.2 192
  220.1001 21311.7 100
  233.1072 17295.4 81
  234.1154 51931.4 243
  235.1227 29694.9 139
  282.092 7675.1 36
  297.1014 4785.1 22
  308.1173 30182.8 141
  309.1023 27717.7 130
  310.1112 10479 49
  322.097 10665.3 50
  324.1135 22238.5 104
  334.0963 8128.8 38
  337.0958 5790.1 27
  350.092 9939.2 46
  351.1018 15377.6 72
  352.1084 37995 178
//