ACCESSION: MSBNK-Athens_Univ-AU228058
RECORD_TITLE: Losartan; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2018.12.20
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2280

CH$NAME: Losartan
CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₃ClN₆O
CH$EXACT_MASS: 422.1621870
CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)CO)Cl
CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
CH$LINK: CAS 114798-26-4
CH$LINK: CHEBI 6541
CH$LINK: KEGG C07072
CH$LINK: PUBCHEM CID:3961
CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3824
CH$LINK: COMPTOX DTXSID7023227

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.978 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 421.1534
MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-00di-0901700000-a33c045de2843758d6bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0071 C5H4ClN2- 2 127.0068 2.26
  155.0387 C7H8ClN2- 3 155.0381 3.28
  156.0444 C8H4N4- 3 156.0441 1.56
  157.0524 C8H5N4- 3 157.052 2.99
  179.0867 C14H11- 2 179.0866 0.58
  187.0635 C6H10ClN5- 3 187.063 2.55
  188.0344 C5H7ClN5O- 2 188.0345 -0.11
  195.0825 C11H14ClN- 3 195.082 2.65
  335.1288 C22H15N4- 3 335.1302 -4.3
  363.1356 C22H15N6- 3 363.1364 -2.25
  421.1539 C22H22ClN6O- 1 421.1549 -2.47
  422.1586 C21[13]CH22ClN6O- 1 422.1577 2.16
  423.1468 C22H22[37]ClN6O- 1 423.1514 -10.9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  127.0071 1000 328
  155.0387 376 123
  156.0444 572 187
  157.0524 792 259
  179.0867 1280 420
  187.0635 940 308
  188.0344 416 136
  195.0825 508 166
  335.1288 908 297
  363.1356 308 101
  421.1539 3044 999
  422.1586 836 274
  423.1468 1136 372
//