ACCESSION: MSBNK-Eawag-EQ00279403
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 45%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.649 min
MS$FOCUSED_ION: BASE_PEAK 423.1702
MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1952951099.16
MS$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$SPLASH: splash10-0a4i-0490000000-380524968ff0e3083579
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0493 C10H6N+ 1 140.0495 -1.4
  142.0295 C6H7ClN2+ 1 142.0292 2.18
  171.0683 C8H12ClN2+ 2 171.0684 -0.38
  180.0807 C13H10N+ 1 180.0808 -0.36
  190.0651 C14H8N+ 1 190.0651 -0.25
  192.0676 C13H8N2+ 1 192.0682 -3.3
  194.0603 C10H11ClN2+ 2 194.0605 -1.24
  196.0757 C13H10NO+ 2 196.0757 -0.04
  205.0763 C14H9N2+ 1 205.076 1.27
  206.0839 C14H10N2+ 1 206.0838 0.39
  207.0917 C14H11N2+ 1 207.0917 0.12
  208.0762 C14H10NO+ 2 208.0757 2.3
  281.0945 C19H11N3+ 1 281.0947 -0.75
  298.1214 C19H14N4+ 2 298.1213 0.38
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  140.0493 2207504.8 10
  142.0295 6862621.5 32
  171.0683 30236576 142
  180.0807 66868392 314
  190.0651 16406803 77
  192.0676 10024602 47
  194.0603 2412871.8 11
  196.0757 11168772 52
  205.0763 18748062 88
  206.0839 59483372 280
  207.0917 212094400 999
  208.0762 5696300 26
  281.0945 2920695 13
  298.1214 2151977.8 10
//
