ACCESSION: MSBNK-ACES_SU-AS000054
RECORD_TITLE: Losartan; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Losartan
CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$COMPOUND_CLASS: Drugs; Angiotensin II Receptor Antagonists; Benzene Derivatives; Biphenyl Compounds
CH$FORMULA: C₂₂H₂₃ClN₆O
CH$EXACT_MASS: 422.1622
CH$SMILES: ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NNN4)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)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.547200
AC$CHROMATOGRAPHY: UOA_RTI 530.9300
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 421.15741
MS$FOCUSED_ION: PRECURSOR_M/Z 421.1550
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00fr-0900600000-ec30ec5bbc05558d9105
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  113.99915 37915 56
  127.00673 390720 573
  128.01039 11354 17
  129.00436 68804 101
  141.994 17030 25
  143.99051 11444 17
  155.03854 55270 81
  157.05357 169108 248
  159.05106 30161 44
  165.07024 12846 19
  179.08678 216974 318
  180.09077 18545 27
  185.04837 83520 123
  187.04301 20580 30
  187.04611 49944 73
  187.0643 109123 160
  188.03447 11505 17
  189.06207 11441 17
  193.06589 10235 15
  195.08183 39083 57
  211.02095 47958 70
  211.02425 80965 119
  291.06931 16709 25
  335.13187 61182 90
  336.13516 13106 19
  363.14062 19355 28
  385.23413 11991 18
  393.15005 19539 29
  421.15741 680806 999
  422.15771 179623 264
  423.15344 117612 173
//