ACCESSION: MSBNK-Eawag-EQ00279452
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2794
CH$NAME: Losartan
CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H23ClN6O
CH$EXACT_MASS: 422.162187
CH$SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl
CH$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
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.671 min
MS$FOCUSED_ION: BASE_PEAK 421.1552
MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 225522050.74
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-056r-0900000000-896b5958275f73e85aa0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0068 C5H4ClN2- 2 127.0068 -0.4
  155.0381 C7H8ClN2- 2 155.0381 -0.64
  156.0461 C7H9ClN2- 2 156.046 0.59
  157.0537 C7H10ClN2- 2 157.0538 -0.82
  179.0866 C14H11- 1 179.0866 -0.37
  185.0488 C8H10ClN2O- 1 185.0487 0.35
  187.0643 C8H12ClN2O- 1 187.0644 -0.19
  193.0657 C14H9O- 2 193.0659 -0.82
  195.0814 C14H11O- 2 195.0815 -0.47
  272.1449 C20H18N- 1 272.1445 1.59
  291.0699 C18H12ClN2- 2 291.0694 1.59
  335.132 C21H20ClN2- 1 335.132 -0.26
  421.1545 C22H22ClN6O- 1 421.1549 -0.98
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  127.0068 12497402 999
  155.0381 2775860.5 221
  156.0461 1962383.8 156
  157.0537 8021778.5 641
  179.0866 10992306 878
  185.0488 272667.7 21
  187.0643 6271016.5 501
  193.0657 500768.8 40
  195.0814 2318050.2 185
  272.1449 789579.9 63
  291.0699 249676.4 19
  335.132 1633224.6 130
  421.1545 1247650.4 99
//
