MassBank Record: EQ279456

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Losartan; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ279456
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2794

CH$NAME: Losartan
CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H23ClN6O
CH$EXACT_MASS: 421.15436
CH$SMILES: Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3[nH]nnn3)cc4)CCCC
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 421.1545
MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0900000000-0bee80f7ccbc4b68eee0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.85
  64.0193 C4H2N- 1 64.0193 -0.04
  65.0145 C3HN2- 1 65.0145 -0.64
  65.9985 C3NO- 1 65.9985 -1.17
  91.0301 C5H3N2- 1 91.0302 -0.9
  93.0345 C6H5O- 1 93.0346 -0.84
  100.9912 C3H2ClN2- 1 100.9912 -0.29
  113.999 C4H3ClN2- 2 113.999 -0.3
  115.0067 C4H4ClN2- 2 115.0068 -1.3
  117.0461 C7H5N2- 1 117.0458 2.29
  127.0069 C5H4ClN2- 2 127.0068 0.08
  140.0145 C6H5ClN2- 2 140.0147 -1.25
  141.0225 C6H6ClN2- 2 141.0225 -0.14
  141.0707 C11H9- 1 141.071 -2.3
  141.9938 C5H3ClN2O- 1 141.9939 -0.7
  145.9887 C4H3ClN2O2- 1 145.9889 -0.98
  155.0017 C6H4ClN2O- 1 155.0018 -0.22
  155.0384 C7H8ClN2- 2 155.0381 1.49
  157.0538 C7H10ClN2- 2 157.0538 -0.19
  164.063 C13H8- 1 164.0631 -0.91
  165.071 C13H9- 1 165.071 -0.08
  178.0787 C14H10- 1 178.0788 -0.56
  179.0865 C14H11- 1 179.0866 -0.52
  185.0491 C8H10ClN2O- 1 185.0487 2.36
  187.0644 C8H12ClN2O- 1 187.0644 0.3
  192.0582 C14H8O- 2 192.0581 0.97
  193.0657 C14H9O- 2 193.0659 -0.92
  204.0819 C15H10N- 1 204.0819 0.23
  215.0614 C15H7N2- 1 215.0615 -0.33
  216.0819 C16H10N- 1 216.0819 -0.01
  228.0696 C16H8N2- 1 228.0693 1.24
  229.0776 C16H9N2- 1 229.0771 2.04
  230.0977 C17H12N- 1 230.0975 0.6
  242.0724 C16H8N3- 1 242.0724 -0.09
  254.0851 C18H10N2- 1 254.0849 0.48
  255.0929 C18H11N2- 1 255.0928 0.58
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  50.0035 47494.2 3
  64.0193 15723 1
  65.0145 73948.2 5
  65.9985 20945.9 1
  91.0301 119561.3 8
  93.0345 71484.2 5
  100.9912 27752.5 2
  113.999 4047925.8 294
  115.0067 28586.7 2
  117.0461 14267.3 1
  127.0069 13737316 999
  140.0145 102775.9 7
  141.0225 21788.9 1
  141.0707 20324.6 1
  141.9938 193574.5 14
  145.9887 137753.9 10
  155.0017 146432.8 10
  155.0384 21954 1
  157.0538 1824980.5 132
  164.063 21779.9 1
  165.071 223786 16
  178.0787 148390.3 10
  179.0865 319091.2 23
  185.0491 62577.5 4
  187.0644 123330.7 8
  192.0582 19648.1 1
  193.0657 196116.2 14
  204.0819 14962.4 1
  215.0614 98370.3 7
  216.0819 63520.2 4
  228.0696 60140 4
  229.0776 49981 3
  230.0977 15914.6 1
  242.0724 18308.6 1
  254.0851 18471.7 1
  255.0929 23544.6 1
//