ACCESSION: MSBNK-Eawag-EQ279401
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2794

CH$NAME: Losartan
CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₃ClN₆O
CH$EXACT_MASS: 421.15436
CH$SMILES: Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3[nH]nnn3)cc4)CCCC
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 423.1691
MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-0034900000-22ba49ec64d374c8965e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  171.0683 C8H12ClN2+ 2 171.0684 -0.6
  178.0774 C14H10+ 1 178.0777 -1.81
  183.0682 C9H12ClN2+ 2 183.0684 -0.94
  189.0787 C8H14ClN2O+ 1 189.0789 -0.94
  192.0805 C14H10N+ 1 192.0808 -1.33
  195.0916 C13H11N2+ 1 195.0917 -0.49
  206.0965 C15H12N+ 1 206.0964 0.26
  207.0916 C14H11N2+ 1 207.0917 -0.22
  235.0977 C14H11N4+ 1 235.0978 -0.48
  253.1081 C14H13N4O+ 2 253.1084 -1.06
  258.1025 C17H12N3+ 1 258.1026 -0.21
  294.0792 C17H13ClN3+ 3 294.0793 -0.14
  324.1494 C22H18N3+ 1 324.1495 -0.41
  341.176 C22H21N4+ 1 341.1761 -0.21
  362.1417 C22H21ClN3+ 1 362.1419 -0.47
  376.1452 C22H21ClN4+ 1 376.1449 0.78
  377.1528 C22H22ClN4+ 1 377.1528 0.18
  380.1529 C22H23ClN3O+ 2 380.1524 1.4
  405.1588 C22H22ClN6+ 1 405.1589 -0.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  171.0683 8606152 25
  178.0774 575424.1 1
  183.0682 504572.2 1
  189.0787 1345682.6 3
  192.0805 6051725.5 17
  195.0916 414578.6 1
  206.0965 394976.6 1
  207.0916 94658560 281
  235.0977 15000311 44
  253.1081 474565.2 1
  258.1025 1889040.5 5
  294.0792 1310642.5 3
  324.1494 743066.8 2
  341.176 11986172 35
  362.1417 8226366 24
  376.1452 467052.5 1
  377.1528 134536992 399
  380.1529 720627.6 2
  405.1588 336355808 999
//