ACCESSION: MSBNK-Athens_Univ-AU228001
RECORD_TITLE: Losartan; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2280

CH$NAME: Losartan
CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₃ClN₆O
CH$EXACT_MASS: 422.1621870
CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)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$LINK: CHEMSPIDER 3824
CH$LINK: COMPTOX DTXSID7023227

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.473 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 423.1692
MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-05fr-0000900000-28d5ce79a4a6ad005571
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  171.0672 C9H7N4+ 3 171.0665 3.78
  192.0801 C14H10N+ 3 192.0808 -3.71
  207.0903 C14H11N2+ 3 207.0917 -6.49
  208.0946 C13[13]CH11N2+ 1 208.0956 -4.91
  235.0981 C14H11N4+ 3 235.0978 1.25
  341.1752 C22H21N4+ 1 341.1761 -2.62
  377.1525 C22H22ClN4+ 1 377.1528 -0.55
  378.1554 C21[13]CH22ClN4+ 1 378.1567 -3.37
  379.1482 C22H22[37]ClN4+ 1 379.1503 -5.55
  405.1583 C22H22ClN6+ 1 405.1589 -1.44
  406.1615 C21[13]CH22ClN6+ 1 406.1628 -3.11
  407.1558 C22H22[37]ClN6+ 1 407.1565 -1.71
  408.1578 C22H23ClN5O+ 1 408.1586 -1.96
  423.1691 C22H24ClN6O+ 1 423.1695 -0.76
  424.1718 C21[13]CH24ClN6O+ 1 424.1734 -3.74
  425.1669 C22H24[37]ClN6O+ 1 425.1671 -0.41
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  171.0672 992 5
  192.0801 1240 6
  207.0903 16396 87
  208.0946 1864 9
  235.0981 2048 10
  341.1752 1288 6
  377.1525 10324 55
  378.1554 2712 14
  379.1482 3300 17
  405.1583 83624 445
  406.1615 21344 113
  407.1558 24480 130
  408.1578 4792 25
  423.1691 187372 999
  424.1718 46392 247
  425.1669 46372 247
//