ACCESSION: MSBNK-Eawag-EA280409
RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03dr-0192000000-e19af79847787e125480
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0346 C8H5N2O2+ 1 161.0346 0.6
  167.0859 C13H11+ 1 167.0855 2.29
  175.0504 C9H7N2O2+ 1 175.0502 1.23
  178.0778 C14H10+ 1 178.0777 0.61
  179.0855 C14H11+ 1 179.0855 -0.04
  180.0808 C13H10N+ 1 180.0808 0.19
  189.066 C10H9N2O2+ 1 189.0659 0.56
  190.0653 C14H8N+ 1 190.0651 0.86
  191.0451 C9H7N2O3+ 1 191.0451 0.11
  192.0808 C14H10N+ 1 192.0808 0.18
  193.0887 C14H11N+ 1 193.0886 0.57
  194.0965 C14H12N+ 1 194.0964 0.23
  206.0838 C14H10N2+ 1 206.0838 -0.1
  206.1087 C16H14+ 1 206.109 -1.32
  207.0764 C10H11N2O3+ 1 207.0764 -0.19
  207.0917 C14H11N2+ 1 207.0917 0.12
  208.1121 C15H14N+ 1 208.1121 0.26
  210.0913 C14H12NO+ 1 210.0913 -0.1
  218.0965 C16H12N+ 1 218.0964 0.2
  219.092 C15H11N2+ 1 219.0917 1.67
  220.0996 C15H12N2+ 1 220.0995 0.41
  233.107 C16H13N2+ 1 233.1073 -1.31
  234.1151 C16H14N2+ 1 234.1151 -0.08
  235.0979 C14H11N4+ 1 235.0978 0.16
  235.123 C16H15N2+ 1 235.123 0.02
  261.1032 C17H13N2O+ 1 261.1022 3.83
  263.1292 C18H17NO+ 2 263.1305 -4.77
  337.0971 C22H13N2O2+ 2 337.0972 -0.07
  338.1051 C22H14N2O2+ 2 338.105 0.39
  349.1087 C22H13N4O+ 2 349.1084 0.78
  350.0926 C22H12N3O2+ 3 350.0924 0.56
  352.1082 C22H14N3O2+ 3 352.1081 0.36
  367.1193 C24H17NO3+ 2 367.1203 -2.66
  380.1394 C24H18N3O2+ 2 380.1394 0.02
  395.1504 C24H19N4O2+ 1 395.1503 0.48
  423.1564 C24H19N6O2+ 1 423.1564 0.02
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  161.0346 5787.1 14
  167.0859 4731.9 12
  175.0504 2279.9 5
  178.0778 11164.8 28
  179.0855 3449.8 8
  180.0808 22278.2 57
  189.066 16437.1 42
  190.0653 17264.2 44
  191.0451 9473.3 24
  192.0808 77623.7 200
  193.0887 19480.1 50
  194.0965 60623.2 156
  206.0838 10166.1 26
  206.1087 6661.3 17
  207.0764 14171.4 36
  207.0917 215168.3 556
  208.1121 30503.7 78
  210.0913 88836.1 229
  218.0965 19790 51
  219.092 5605.7 14
  220.0996 24910.3 64
  233.107 6469 16
  234.1151 22080.3 57
  235.0979 80748.8 208
  235.123 244455.6 632
  261.1032 2464 6
  263.1292 386338.8 999
  337.0971 6846.4 17
  338.1051 75574.2 195
  349.1087 14190.9 36
  350.0926 40833.8 105
  352.1082 105038.4 271
  367.1193 9704.9 25
  380.1394 51706.8 133
  395.1504 79774.5 206
  423.1564 56786.8 146
//