ACCESSION: MSBNK-ACES_SU-AS000114
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 POSITIVE
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 14.560500
AC$CHROMATOGRAPHY: UOA_RTI 546.6300
AC$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$FOCUSED_ION: BASE_PEAK 127.03926
MS$FOCUSED_ION: PRECURSOR_M/Z 423.1697
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a4i-0983200000-85a6b118d0b5cf931d38
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  53.03903 203262 21
  55.05449 108671 11
  79.05907 122490 12
  80.05449 247487 25
  95.05307 110604 11
  95.05394 86806 9
  102.01274 92320 9
  105.0463 76872 8
  108.08136 83799 8
  108.08272 65184 7
  129.02162 135257 14
  129.04465 175042 18
  135.09172 98451 10
  140.04987 163896 17
  142.0293 745834 75
  144.05795 75497 8
  151.05495 140256 14
  152.06255 1262053 128
  153.0701 1162745 118
  154.06537 102622 10
  163.05403 343601 35
  165.06984 1057667 107
  166.06509 130036 13
  166.07773 74243 8
  167.07341 308762 31
  168.05762 79771 8
  168.06813 119922 12
  169.0647 429231 43
  170.06032 49641 5
  171.06836 1164161 118
  177.05792 221105 22
  178.06512 589090 60
  178.07756 310468 31
  179.06038 194272 20
  179.07324 904594 91
  180.08084 4410651 446
  181.07605 90063 9
  182.06107 117904 12
  183.06778 90291 9
  189.07866 171771 17
  190.06506 1849344 187
  191.06062 53985 5
  191.07338 236389 24
  192.06831 1665198 168
  192.08118 1091079 110
  194.06023 487058 49
  196.07555 379102 38
  205.07651 3970426 401
  206.08444 2302227 233
  207.09183 9880576 999
  208.0764 239857 24
  211.0352 209095 21
  211.05002 132420 13
  211.0636 223137 23
  214.06512 240040 24
  216.08124 122261 12
  235.09776 2062217 209
  241.07707 153736 16
  242.08287 89367 9
  243.09296 53585 5
  258.10327 347088 35
  259.08771 91413 9
  280.08652 70047 7
  282.10284 51967 5
  294.07983 189050 19
  324.14914 94306 10
  341.17761 1024516 104
  362.14246 520448 53
  365.15402 108822 11
  377.15192 5496661 556
  380.15402 76502 8
  405.15924 4760338 481
  423.1687 528875 53
//