ACCESSION: MSBNK-Eawag-EQ279455
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 421.1545
MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549
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$SPLASH: splash10-004i-0900000000-746dcf7a43a3f8839c1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0302 C5H3N2- 1 91.0302 0.75
  93.0344 C6H5O- 1 93.0346 -1.59
  100.991 C3H2ClN2- 1 100.9912 -2.07
  113.999 C4H3ClN2- 2 113.999 -0.3
  115.007 C4H4ClN2- 1 115.0068 1.57
  117.0459 C7H5N2- 1 117.0458 0.75
  127.0068 C5H4ClN2- 2 127.0068 -0.07
  140.0146 C6H5ClN2- 2 140.0147 -0.75
  141.0223 C6H6ClN2- 2 141.0225 -1.13
  141.994 C5H3ClN2O- 1 141.9939 0.15
  145.9888 C4H3ClN2O2- 1 145.9889 -0.57
  155.0019 C6H4ClN2O- 1 155.0018 0.94
  155.0383 C7H8ClN2- 2 155.0381 1.16
  157.0537 C7H10ClN2- 2 157.0538 -0.38
  164.0629 C13H8- 1 164.0631 -1.76
  165.0708 C13H9- 1 165.071 -0.93
  178.0787 C14H10- 1 178.0788 -0.44
  179.0866 C14H11- 1 179.0866 -0.36
  180.058 C13H8O- 2 180.0581 -0.63
  185.0487 C8H10ClN2O- 1 185.0487 -0.24
  187.0643 C8H12ClN2O- 1 187.0644 -0.5
  193.0657 C14H9O- 2 193.0659 -0.77
  195.0814 C14H11O- 2 195.0815 -0.66
  204.0819 C15H10N- 1 204.0819 0.18
  215.0613 C15H7N2- 1 215.0615 -1.03
  216.0819 C16H10N- 1 216.0819 0.26
  228.0695 C16H8N2- 1 228.0693 1.07
  229.077 C16H9N2- 1 229.0771 -0.66
  229.0887 C17H11N- 1 229.0897 -4.23
  241.0767 C17H9N2- 1 241.0771 -1.71
  242.0727 C16H8N3- 2 242.0724 1.36
  254.0852 C18H10N2- 1 254.0849 1.15
  255.093 C18H11N2- 1 255.0928 0.97
  277.0537 C17H10ClN2- 2 277.0538 -0.54
  290.0616 C18H11ClN2- 2 290.0616 -0.22
  291.0698 C18H12ClN2- 2 291.0694 1.31
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  91.0302 71925.3 3
  93.0344 127925.9 5
  100.991 53367.5 2
  113.999 5280027 244
  115.007 27120.2 1
  117.0459 26673.3 1
  127.0068 21589322 999
  140.0146 188781.5 8
  141.0223 22630.1 1
  141.994 243965.2 11
  145.9888 175398.7 8
  155.0019 208218.8 9
  155.0383 101226.2 4
  157.0537 5302979.5 245
  164.0629 62146 2
  165.0708 322286.4 14
  178.0787 328621.6 15
  179.0866 1196065.9 55
  180.058 29277.5 1
  185.0487 146610.5 6
  187.0643 503884.2 23
  193.0657 551672.8 25
  195.0814 61595.9 2
  204.0819 32296.2 1
  215.0613 138953.4 6
  216.0819 114657.5 5
  228.0695 24347.7 1
  229.077 121304.5 5
  229.0887 26440.7 1
  241.0767 105316.4 4
  242.0727 54133.7 2
  254.0852 64577.7 2
  255.093 83979.9 3
  277.0537 53711.7 2
  290.0616 30321.2 1
  291.0698 218256.5 10
//