ACCESSION: MSBNK-Athens_Univ-AU228003
RECORD_TITLE: Losartan; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.506 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$FOCUSED_ION: BASE_PEAK 423.1687
MS$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$SPLASH: splash10-0a4i-0290000000-3ef808f4c9437bfff557
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0686 C12H9+ 3 153.0699 -8.1
  171.0671 C8H12ClN2+ 3 171.0684 -7.61
  172.0702 C7[13]CH12ClN2+ 1 172.0723 -11.68
  173.0642 C8H12[37]ClN2+ 1 173.066 -10.15
  178.0768 C14H10+ 4 178.0777 -5.25
  180.0794 C13H10N+ 3 180.0808 -7.8
  181.0824 C12[13]CH10N+ 1 181.0847 -12.44
  189.0775 C6H12ClN5+ 3 189.0776 -0.34
  190.0639 C14H8N+ 3 190.0651 -6.27
  191.0712 C6H12ClN4O+ 3 191.0694 9.15
  192.0792 C14H10N+ 3 192.0808 -8.11
  193.0828 C13[13]CH10N+ 1 193.0847 -9.73
  196.0747 C11H8N4+ 3 196.0743 2.04
  205.0743 C14H9N2+ 3 205.076 -8.29
  206.0827 C14H10N2+ 3 206.0838 -5.44
  207.0907 C14H11N2+ 3 207.0917 -4.66
  208.0937 C13[13]CH11N2+ 1 208.0956 -9.03
  209.0965 C12[13]C2H11N2+ 1 209.0989 -11.53
  235.0971 C14H11N4+ 3 235.0978 -3.24
  236.1005 C13[13]CH11N4+ 1 236.1017 -5.34
  258.1017 C17H12N3+ 4 258.1026 -3.39
  259.0852 C15H9N5+ 4 259.0852 -0.01
  259.1065 C16[13]CH12N3+ 1 259.1065 0.26
  294.0791 C17H13ClN3+ 4 294.0793 -0.36
  324.148 C22H18N3+ 3 324.1495 -4.8
  341.1748 C22H21N4+ 1 341.1761 -3.67
  362.1402 C22H21ClN3+ 1 362.1419 -4.6
  377.152 C22H22ClN4+ 1 377.1528 -2.03
  378.1554 C21[13]CH22ClN4+ 1 378.1567 -3.44
  379.1496 C22H22[37]ClN4+ 1 379.1503 -2.06
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  153.0686 2548 5
  171.0671 30328 70
  172.0702 3164 7
  173.0642 8972 20
  178.0768 3464 8
  180.0794 21096 49
  181.0824 2736 6
  189.0775 3740 8
  190.0639 8912 20
  191.0712 2640 6
  192.0792 33408 78
  193.0828 4484 10
  196.0747 2220 5
  205.0743 4592 10
  206.0827 15812 36
  207.0907 427112 999
  208.0937 51936 121
  209.0965 3052 7
  235.0971 32732 76
  236.1005 5256 12
  258.1017 10940 25
  259.0852 3844 8
  259.1065 2476 5
  294.0791 2328 5
  324.148 2956 6
  341.1748 7188 16
  362.1402 4156 9
  377.152 7784 18
  378.1554 2596 6
  379.1496 2432 5
//