ACCESSION: MSBNK-Athens_Univ-AU228005
RECORD_TITLE: Losartan; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.475 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$FOCUSED_ION: BASE_PEAK 423.1695
MS$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$SPLASH: splash10-0a4i-0960000000-ab5d9560a579a756c1d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0207 C8H3NO+ 3 129.0209 -1.5
  129.0437 C8H5N2+ 3 129.0447 -7.99
  129.0698 C10H9+ 1 129.0699 -0.89
  135.0906 C8H11N2+ 3 135.0917 -7.93
  139.0529 C11H7+ 2 139.0542 -9.74
  140.0488 C10H6N+ 2 140.0495 -5.07
  142.0281 C6H7ClN2+ 3 142.0292 -7.71
  144.0255 C6H7[37]ClN2+ 1 144.0268 -8.93
  151.0543 C12H7+ 2 151.0542 0.56
  152.061 C12H8+ 2 152.0621 -6.97
  153.0686 C12H9+ 3 153.0699 -8.04
  154.0719 C11[13]CH9+ 1 154.0738 -12.14
  155.084 C12H11+ 4 155.0855 -9.79
  163.0533 C13H7+ 3 163.0542 -5.93
  164.0516 C12H6N+ 1 164.0495 13.23
  164.0578 C3H9ClN6+ 3 164.0572 3.62
  165.069 C13H9+ 3 165.0699 -5.53
  166.0727 C12[13]CH9+ 1 166.0738 -6.47
  167.0717 C12H9N+ 3 167.073 -7.56
  168.0694 C10H13Cl+ 2 168.07 -3.95
  169.0638 C12H9O+ 4 169.0648 -5.69
  170.067 C11[13]CH9O+ 1 170.0687 -10.21
  171.0675 C8H12ClN2+ 3 171.0684 -4.73
  172.0711 C7[13]CH12ClN2+ 1 172.0723 -6.54
  173.0646 C8H12[37]ClN2+ 1 173.066 -7.87
  177.0562 C13H7N+ 3 177.0573 -5.96
  178.0642 C13H8N+ 3 178.0651 -5.16
  178.0754 C6H13ClN3O+ 4 178.0742 7.04
  179.0717 C13H9N+ 3 179.073 -6.87
  180.0799 C13H10N+ 3 180.0808 -4.91
  181.0828 C12[13]CH10N+ 1 181.0847 -10.56
  182.0871 C11[13]C2H10N+ 1 182.088 -5.25
  190.0642 C14H8N+ 3 190.0651 -4.83
  191.0706 C6H12ClN4O+ 3 191.0694 6.08
  192.0675 C13H8N2+ 3 192.0682 -3.75
  192.0783 C14H10N+ 3 192.0808 -12.65
  193.0714 C12[13]CH8N2+ 1 193.0721 -3.79
  193.0819 C13[13]CH10N+ 1 193.0847 -14.33
  194.0596 C13H8NO+ 3 194.06 -2.02
  195.0636 C11H7N4+ 3 195.0665 -14.84
  195.0911 C13H11N2+ 3 195.0917 -2.7
  196.0749 C11H8N4+ 3 196.0743 2.96
  197.0778 C10[13]CH8N4+ 1 197.0783 -2.24
  205.0753 C14H9N2+ 3 205.076 -3.56
  206.0831 C6H13ClN5O+ 3 206.0803 13.56
  207.0909 C14H11N2+ 3 207.0917 -3.66
  208.0743 C6H13[37]ClN5O+ 1 208.0779 -17.58
  208.0939 C13[13]CH11N2+ 1 208.0956 -8.27
  209.0782 C12H9N4+ 1 209.0822 -19.08
  209.096 C12[13]C2H11N2+ 1 209.0989 -13.96
  211.0602 C11H7N4O+ 3 211.0614 -5.67
  214.0638 C16H8N+ 3 214.0651 -6.17
  216.0794 C16H10N+ 3 216.0808 -6.14
  217.0842 C8H14ClN4O+ 3 217.0851 -4.17
  219.0903 C15H11N2+ 3 219.0917 -6.11
  231.0922 C16H11N2+ 3 231.0917 2.25
  241.0756 C17H9N2+ 3 241.076 -1.96
  242.0821 C17H10N2+ 3 242.0838 -7.27
  243.0913 C17H11N2+ 3 243.0917 -1.45
  258.1024 C17H12N3+ 4 258.1026 -0.49
  259.0859 C17H11N2O+ 4 259.0866 -2.56
  281.0939 C19H11N3+ 4 281.0947 -3.05
  282.099 C11H15ClN6O+ 4 282.099 0.01
  298.1228 C21H16NO+ 3 298.1226 0.48
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  129.0207 1016 7
  129.0437 2176 16
  129.0698 668 5
  135.0906 2156 16
  139.0529 756 5
  140.0488 4056 31
  142.0281 7928 60
  144.0255 2120 16
  151.0543 1600 12
  152.061 12432 95
  153.0686 17120 131
  154.0719 2520 19
  155.084 872 6
  163.0533 4220 32
  164.0516 1056 8
  164.0578 1368 10
  165.069 13968 107
  166.0727 3320 25
  167.0717 6256 48
  168.0694 1084 8
  169.0638 4960 38
  170.067 812 6
  171.0675 11744 90
  172.0711 1120 8
  173.0646 3732 28
  177.0562 3004 23
  178.0642 9680 74
  178.0754 8608 66
  179.0717 15936 122
  180.0799 99388 763
  181.0828 11560 88
  182.0871 924 7
  190.0642 34192 262
  191.0706 9836 75
  192.0675 27356 210
  192.0783 26080 200
  193.0714 3968 30
  193.0819 3516 26
  194.0596 3812 29
  195.0636 808 6
  195.0911 824 6
  196.0749 8404 64
  197.0778 1240 9
  205.0753 44640 342
  206.0831 61504 472
  207.0909 130116 999
  208.0743 6548 50
  208.0939 17380 133
  209.0782 900 6
  209.096 1128 8
  211.0602 1420 10
  214.0638 1860 14
  216.0794 1500 11
  217.0842 736 5
  219.0903 876 6
  231.0922 840 6
  241.0756 3076 23
  242.0821 1152 8
  243.0913 1692 12
  258.1024 2068 15
  259.0859 1824 14
  281.0939 1384 10
  282.099 768 5
  298.1228 748 5
//