ACCESSION: MSBNK-Eawag-EQ00279404
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a59-0970000000-29355913366890ed9403
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.93
  80.0495 C5H6N+ 1 80.0495 0.21
  95.049 C6H7O+ 1 95.0491 -1.18
  135.0917 C8H11N2+ 1 135.0917 0.16
  142.0294 C6H7ClN2+ 2 142.0292 1.11
  152.0619 C12H8+ 1 152.0621 -0.7
  153.0698 C12H9+ 1 153.0699 -0.46
  165.0699 C13H9+ 1 165.0699 0.26
  166.065 C12H8N+ 1 166.0651 -0.81
  167.0729 C12H9N+ 1 167.073 -0.43
  178.0781 C14H10+ 1 178.0777 2.27
  180.0807 C13H10N+ 1 180.0808 -0.52
  190.0651 C14H8N+ 1 190.0651 -0.25
  192.0679 C13H8N2+ 1 192.0682 -1.48
  192.0813 C14H10N+ 1 192.0808 2.88
  205.0761 C14H9N2+ 1 205.076 0.45
  206.0839 C14H10N2+ 1 206.0838 0.02
  207.0916 C14H11N2+ 1 207.0917 -0.17
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.0543 3250714 35
  80.0495 5845268 63
  95.049 4091351.2 44
  135.0917 1817856.8 19
  142.0294 13770447 150
  152.0619 13500573 147
  153.0698 15702081 171
  165.0699 11152758 122
  166.065 1783021.4 19
  167.0729 5358562.5 58
  178.0781 4039138 44
  180.0807 91264240 999
  190.0651 30100376 329
  192.0679 23370230 255
  192.0813 11352210 124
  205.0761 54773392 599
  206.0839 62111528 679
  207.0916 57619284 630
//
