ACCESSION: MSBNK-Eawag-EQ00279402
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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 7.649 min
MS$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$SPLASH: splash10-0a4i-0191000000-03b7704e6ff4516d9b6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  171.0683 C8H12ClN2+ 2 171.0684 -0.38
  180.0808 C13H10N+ 1 180.0808 -0.02
  190.0648 C14H8N+ 1 190.0651 -1.61
  192.0811 C14H10N+ 1 192.0808 1.53
  206.0836 C14H10N2+ 1 206.0838 -1.31
  207.0917 C14H11N2+ 1 207.0917 -0.03
  235.0979 C14H11N4+ 1 235.0978 0.44
  258.1026 C17H12N3+ 2 258.1026 0.29
  259.0872 C14H14ClN3+ 3 259.0871 0.51
  324.1498 C22H18N3+ 2 324.1495 0.76
  341.1762 C22H21N4+ 1 341.1761 0.37
  362.1418 C22H21ClN3+ 1 362.1419 -0.02
  377.1527 C22H22ClN4+ 1 377.1528 -0.16
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  171.0683 42697668 119
  180.0808 16399812 45
  190.0648 4642555 12
  192.0811 21420840 59
  206.0836 13741692 38
  207.0917 358325856 999
  235.0979 38472484 107
  258.1026 21987102 61
  259.0872 5234427 14
  324.1498 10516790 29
  341.1762 20558462 57
  362.1418 11585590 32
  377.1527 22330042 62
//
