ACCESSION: MSBNK-Eawag-EQ279457
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-004i-0900000000-d845ae166a10faff242a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.25
64.0192 C4H2N- 1 64.0193 -0.98
65.0145 C3HN2- 1 65.0145 -0.64
65.9985 C3NO- 1 65.9985 0.04
91.0301 C5H3N2- 1 91.0302 -1.12
93.0345 C6H5O- 1 93.0346 -1.16
113.999 C4H3ClN2- 2 113.999 -0.3
127.0068 C5H4ClN2- 2 127.0068 -0.23
141.9936 C5H3ClN2O- 1 141.9939 -2.11
145.9891 C4H3ClN2O2- 1 145.9889 1.62
155.0019 C6H4ClN2O- 1 155.0018 0.68
157.0538 C7H10ClN2- 2 157.0538 0.26
165.0705 C13H9- 1 165.071 -2.81
190.0668 C14H8N- 1 190.0662 3.3
215.0614 C15H7N2- 1 215.0615 -0.33
228.0692 C16H8N2- 1 228.0693 -0.6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
50.0035 65596.9 20
64.0192 19051.4 5
65.0145 47593.1 14
65.9985 22251.3 6
91.0301 53453.3 16
93.0345 64911.2 20
113.999 804398 248
127.0068 3235962.2 999
141.9936 15382.2 4
145.9891 13603.6 4
155.0019 21271.9 6
157.0538 76008.2 23
165.0705 82056.3 25
190.0668 13321 4
215.0614 76036.4 23
228.0692 28264.7 8
//
