ACCESSION: MSBNK-Athens_Univ-AU228059
RECORD_TITLE: Losartan; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.993 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 421.1546
MS$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$SPLASH: splash10-004i-0900000000-e124c32d50ad80aec9a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0071 C5H4ClN2- 2 127.0068 1.98
  129.0048 C5H4[37]ClN2- 1 129.0034 11.44
  157.0542 C7H10ClN2- 3 157.0538 2.51
  159.0518 C7H10[37]ClN2- 1 159.0503 9.36
  179.0866 C14H11- 2 179.0866 -0.11
  180.0885 C13[13]CH11- 1 180.0894 -5.19
  187.0633 C8H12ClN2O- 3 187.0644 -5.67
  189.0626 C8H12[37]ClN2O- 1 189.0609 9.23
  195.0822 C11H14ClN- 3 195.082 0.88
  335.1316 C21H20ClN2- 3 335.132 -1.41
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  127.0071 2780 999
  129.0048 516 185
  157.0542 1360 488
  159.0518 380 136
  179.0866 2024 727
  180.0885 424 152
  187.0633 1360 488
  189.0626 328 117
  195.0822 600 215
  335.1316 396 142
//