ACCESSION: MSBNK-Athens_Univ-AU228002
RECORD_TITLE: Losartan; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 423.1691
MS$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$SPLASH: splash10-0a4i-0193200000-9c774378e35053d19e28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  171.0672 C8H12ClN2+ 3 171.0684 -6.93
  172.0706 C7[13]CH12ClN2+ 1 172.0723 -9.67
  173.0642 C8H12[37]ClN2+ 1 173.066 -9.97
  180.0791 C13H10N+ 3 180.0808 -9.15
  189.0777 C6H12ClN5+ 3 189.0776 0.83
  190.0644 C14H8N+ 3 190.0651 -3.78
  191.0735 C6H12[37]ClN5+ 1 191.0752 -8.8
  192.0798 C14H10N+ 3 192.0808 -4.99
  193.0825 C13[13]CH10N+ 1 193.0847 -11.07
  206.0826 C14H10N2+ 3 206.0838 -6.27
  206.0945 C7H15ClN4O+ 3 206.0929 7.96
  207.0909 C14H11N2+ 3 207.0917 -3.52
  208.0937 C13[13]CH11N2+ 1 208.0956 -9.21
  209.0971 C12[13]C2H11N2+ 1 209.0989 -8.77
  235.0969 C14H11N4+ 3 235.0978 -3.83
  236.1003 C13[13]CH11N4+ 1 236.1017 -5.97
  253.108 C14H13N4O+ 3 253.1084 -1.41
  258.1017 C17H12N3+ 4 258.1026 -3.29
  259.1049 C16[13]CH12N3+ 1 259.1065 -5.92
  294.0781 C18H8N5+ 4 294.0774 2.22
  324.1488 C22H18N3+ 3 324.1495 -2.14
  341.1754 C22H21N4+ 1 341.1761 -1.98
  342.1777 C21[13]CH21N4+ 1 342.18 -6.65
  362.1408 C22H21ClN3+ 1 362.1419 -2.94
  364.139 C22H21[37]ClN3+ 1 364.1395 -1.14
  365.1539 C21H22ClN4+ 2 365.1528 3.05
  377.1522 C22H22ClN4+ 1 377.1528 -1.45
  378.1553 C21[13]CH22ClN4+ 1 378.1567 -3.51
  379.1496 C22H22[37]ClN4+ 1 379.1503 -1.91
  380.1514 C20H21ClN6+ 2 380.1511 0.91
  405.1588 C22H22ClN6+ 1 405.1589 -0.32
  406.161 C21[13]CH22ClN6+ 1 406.1628 -4.44
  407.156 C22H22[37]ClN6+ 1 407.1565 -1.12
  408.159 C22H23ClN5O+ 1 408.1586 0.95
  423.168 C22H24ClN6O+ 1 423.1695 -3.41
  424.1701 C21[13]CH24ClN6O+ 1 424.1734 -7.81
  425.1667 C22H24[37]ClN6O+ 1 425.1671 -0.84
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  171.0672 17328 72
  172.0706 1688 7
  173.0642 4780 19
  180.0791 3568 14
  189.0777 4968 20
  190.0644 1344 5
  191.0735 1376 5
  192.0798 22496 93
  193.0825 2880 12
  206.0826 2288 9
  206.0945 1592 6
  207.0909 239412 999
  208.0937 29160 121
  209.0971 1288 5
  235.0969 48056 200
  236.1003 7628 31
  253.108 1552 6
  258.1017 5400 22
  259.1049 1220 5
  294.0781 3108 12
  324.1488 1456 6
  341.1754 11652 48
  342.1777 2916 12
  362.1408 5160 21
  364.139 1816 7
  365.1539 1864 7
  377.1522 56928 237
  378.1553 14184 59
  379.1496 16080 67
  380.1514 4316 18
  405.1588 45000 187
  406.161 12564 52
  407.156 14344 59
  408.159 2288 9
  423.168 10028 41
  424.1701 3120 13
  425.1667 3612 15
//