ACCESSION: MSBNK-Athens_Univ-AU228004
RECORD_TITLE: Losartan; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.515 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$FOCUSED_ION: BASE_PEAK 423.1693
MS$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$SPLASH: splash10-0a4i-0490000000-09ed63678da604905f5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0481 C10H6N+ 2 140.0495 -9.65
  142.0278 C7H2N4+ 3 142.0274 2.68
  152.0599 C4H11ClN3O+ 4 152.0585 9.15
  153.0686 C12H9+ 3 153.0699 -8.64
  163.0522 C5H10ClN3O+ 4 163.0507 9.47
  165.0684 C13H9+ 4 165.0699 -9.16
  166.0747 C5H13ClN3O+ 4 166.0742 3.26
  167.0708 C4H12ClN4O+ 3 167.0694 8.57
  169.064 C4H12[37]ClN4O+ 1 169.067 -17.72
  171.067 C8H12ClN2+ 3 171.0684 -7.92
  172.0707 C7[13]CH12ClN2+ 1 172.0723 -8.91
  173.0642 C8H12[37]ClN2+ 1 173.066 -10.28
  177.0562 C13H7N+ 3 177.0573 -6.42
  178.0642 C13H8N+ 3 178.0651 -5.14
  178.0757 C6H13ClN3O+ 4 178.0742 8.85
  179.0714 C13H9N+ 3 179.073 -8.57
  180.0794 C13H10N+ 3 180.0808 -7.78
  181.083 C12[13]CH10N+ 1 181.0847 -9.37
  190.0637 C14H8N+ 3 190.0651 -7.39
  191.07 C13[13]CH8N+ 1 191.069 5.03
  192.0787 C14H10N+ 3 192.0808 -10.74
  193.0824 C13[13]CH10N+ 1 193.0847 -11.96
  194.0581 C11H6N4+ 3 194.0587 -3.32
  196.0744 C11H8N4+ 3 196.0743 0.34
  205.0749 C14H9N2+ 3 205.076 -5.48
  206.0828 C6H13ClN5O+ 3 206.0803 11.98
  207.0908 C14H11N2+ 3 207.0917 -4.15
  208.0749 C6H13[37]ClN5O+ 1 208.0779 -14.64
  208.0936 C13[13]CH11N2+ 1 208.0956 -9.3
  209.097 C12[13]C2H11N2+ 1 209.0989 -9.32
  235.0973 C14H11N4+ 3 235.0978 -2.37
  241.0757 C17H9N2+ 3 241.076 -1.41
  243.0909 C17H11N2+ 3 243.0917 -3.11
  258.1012 C17H12N3+ 4 258.1026 -5.23
  259.0853 C15H9N5+ 4 259.0852 0.37
  259.104 C16[13]CH12N3+ 1 259.1065 -9.53
  282.102 C19H12N3+ 4 282.1026 -2.18
  362.1388 C22H21ClN3+ 1 362.1419 -8.45
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  140.0481 1504 5
  142.0278 4208 16
  152.0599 3396 13
  153.0686 6532 25
  163.0522 1512 5
  165.0684 4268 16
  166.0747 1596 6
  167.0708 2700 10
  169.064 1320 5
  171.067 19040 74
  172.0707 1608 6
  173.0642 5224 20
  177.0562 1456 5
  178.0642 4316 16
  178.0757 4840 18
  179.0714 5248 20
  180.0794 54420 212
  181.083 8016 31
  190.0637 18896 73
  191.07 4912 19
  192.0787 28796 112
  193.0824 4292 16
  194.0581 1908 7
  196.0744 7304 28
  205.0749 15028 58
  206.0828 38916 151
  207.0908 256304 999
  208.0749 4420 17
  208.0936 30608 119
  209.097 1844 7
  235.0973 2652 10
  241.0757 3024 11
  243.0909 1540 6
  258.1012 5580 21
  259.0853 3152 12
  259.104 1424 5
  282.102 1556 6
  362.1388 1312 5
//