ACCESSION: MSBNK-ACES_SU-AS000185
RECORD_TITLE: Losartan; LC-ESI-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-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 14.986800
AC$CHROMATOGRAPHY: UOA_RTI 569.0300
AC$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$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a4i-0892200000-1c712b8d5f39b8887324
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  80.03342 3047036 33
  139.05428 1594540 17
  140.04898 3774813 41
  142.02953 2456050 27
  151.05421 4476290 49
  152.06181 17650944 193
  153.07115 3095746 34
  155.06082 2144424 23
  163.05409 4970168 54
  164.04945 2826759 31
  165.0699 9938176 109
  166.06516 1782197 19
  167.0726 2193158 24
  169.06476 2338903 26
  171.06844 10245888 112
  173.06548 1953381 21
  177.05769 2991150 33
  178.06523 7626687 83
  178.07767 1879016 21
  179.06079 2251743 25
  179.07365 6158859 67
  180.08095 21351936 233
  181.084 2590157 28
  190.0652 10158848 111
  192.0656 3754463 41
  192.06845 7270623 79
  192.08025 7683116 84
  196.07607 2611189 29
  205.07668 23086080 252
  206.08383 15447808 169
  207.09201 91382016 999
  208.09473 9770752 107
  210.98274 1397948 15
  210.99591 3736658 41
  235.09805 11333120 124
  236.10023 1592040 17
  258.10199 2208345 24
  341.17587 6249260 68
  362.14154 2741666 30
  377.15393 26040832 285
  378.15561 5728940 63
  379.15039 6259432 68
  405.15714 22665216 248
  406.16153 5414283 59
  407.15643 5481842 60
  423.17001 2827530 31
//