ACCESSION: MSBNK-Athens_Univ-AU213708
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2137

CH$NAME: Candesartan
CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₀N₆O₃
CH$EXACT_MASS: 440.1596885
CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
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: PUBCHEM CID:2541
CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2445
CH$LINK: COMPTOX DTXSID0022725

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.619 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 441.17
MS$FOCUSED_ION: PRECURSOR_M/Z 441.167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-03di-0091200000-f68be05241c64d0d6412
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  178.0779 C14H10+ 3 178.0777 0.97
  180.0814 C13H10N+ 2 180.0808 3.23
  189.0667 C10H9N2O2+ 3 189.0659 4.27
  190.067 C14H8N+ 2 190.0651 9.61
  191.0457 C9H7N2O3+ 4 191.0451 2.79
  192.081 C14H10N+ 3 192.0808 0.99
  193.0879 C14H11N+ 4 193.0886 -3.65
  194.097 C14H12N+ 3 194.0964 3.04
  206.0846 C14H10N2+ 3 206.0838 3.44
  207.0777 C10H11N2O3+ 4 207.0764 6.2
  207.0923 C14H11N2+ 3 207.0917 3.21
  208.0958 C13[13]CH11N2+ 1 208.0956 1.23
  208.1123 C15H14N+ 3 208.1121 1.22
  210.0919 C14H12NO+ 3 210.0913 2.79
  211.0953 C13[13]CH12NO+ 1 211.0952 0.04
  218.0972 C16H12N+ 3 218.0964 3.72
  220.1002 C15H12N2+ 3 220.0995 3.01
  234.1157 C16H14N2+ 3 234.1151 2.24
  235.099 C16H13NO+ 4 235.0992 -0.51
  235.1238 C16H15N2+ 3 235.123 3.62
  236.1014 C15[13]CH13NO+ 1 236.1031 -7.07
  236.1278 C15[13]CH15N2+ 1 236.1269 4.08
  251.1303 C17H17NO+ 4 251.1305 -0.65
  263.1308 C18H17NO+ 4 263.1305 1.1
  264.1335 C11H16N6O2+ 4 264.1329 2.13
  265.1367 C10[13]CH16N6O2+ 1 265.1368 -0.31
  338.1069 C22H14N2O2+ 3 338.105 5.55
  339.1105 C21[13]CH14N2O2+ 1 339.1089 4.91
  349.11 C24H15NO2+ 4 349.1097 0.74
  350.0947 C24H14O3+ 3 350.0937 2.71
  352.1095 C24H16O3+ 3 352.1094 0.22
  353.1116 C23[13]CH16O3+ 1 353.1133 -4.82
  367.1212 C24H17NO3+ 3 367.1203 2.49
  380.1423 C24H18N3O2+ 3 380.1394 7.86
  381.144 C23[13]CH18N3O2+ 1 381.1433 2.02
  395.1522 C24H19N4O2+ 2 395.1503 5.03
  396.1557 C23[13]CH19N4O2+ 1 396.1542 3.9
  413.1643 C24H21N4O3+ 2 413.1608 8.45
  423.1598 C24H19N6O2+ 1 423.1564 7.97
  424.1624 C24H20N6O2+ 1 424.1642 -4.38
  425.1653 C23[13]CH20N6O2+ 1 425.1681 -6.57
  441.1685 C24H21N6O3+ 1 441.167 3.51
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  178.0779 2920 5
  180.0814 5028 9
  189.0667 4492 8
  190.067 3560 6
  191.0457 6156 12
  192.081 12956 25
  193.0879 6732 13
  194.097 15300 30
  206.0846 4460 8
  207.0777 18860 37
  207.0923 94684 185
  208.0958 12596 24
  208.1123 7804 15
  210.0919 30560 59
  211.0953 4316 8
  218.0972 3972 7
  220.1002 6528 12
  234.1157 6100 11
  235.099 90612 177
  235.1238 83092 163
  236.1014 14324 28
  236.1278 15964 31
  251.1303 2984 5
  263.1308 509036 999
  264.1335 77628 152
  265.1367 4920 9
  338.1069 48720 95
  339.1105 13556 26
  349.11 6960 13
  350.0947 9988 19
  352.1095 23680 46
  353.1116 5012 9
  367.1212 5064 9
  380.1423 23892 46
  381.144 5992 11
  395.1522 54940 107
  396.1557 13768 27
  413.1643 2716 5
  423.1598 168840 331
  424.1624 45756 89
  425.1653 6440 12
  441.1685 8836 17
//