ACCESSION: MSBNK-BAFG-CSL23111027762
RECORD_TITLE: (2R,4S)-5-([1,1`-Biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic acid; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: (2R,4S)-5-([1,1`-Biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₃H₂₉NO₄
CH$EXACT_MASS: 383.2097
CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O
CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)
CH$LINK: CAS 1012341-50-2
CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.143 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 384.2169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-0900000000-a0bc33fb31a1a480ee39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0396 0.4 142
  89.0357 0.5 178
  102.0438 0.6 214
  115.0516 1.3 463
  126.0452 0.5 178
  128.059 0.7 249
  139.0509 1.1 392
  150.0426 1.2 428
  151.0493 2.8 999
  152.059 1.6 570
  163.0507 1.7 606
  164.0578 1 356
  165.0664 1.2 428
  176.06 2.5 891
  178.0675 0.5 178
  189.0661 1.2 428
//