ACCESSION: MSBNK-BAFG-CSL23111027759
RECORD_TITLE: (2R,4S)-5-([1,1`-Biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic acid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fvi-0900000000-55743a07b37f7348f27e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  89.0356 0.8 78
  91.0512 0.6 58
  102.0452 0.5 48
  115.0508 3.4 333
  126.0445 0.5 48
  127.0484 0.8 78
  128.0578 1.3 127
  139.0502 0.9 88
  141.0651 0.5 48
  150.0424 0.8 78
  151.0519 3.8 372
  152.0605 9.2 901
  163.053 0.8 78
  164.058 1.3 127
  165.0668 10.2 999
  176.0576 6.9 675
  177.0663 2.4 235
  178.0747 3.7 362
  189.0633 2.6 254
  190.0746 0.7 68
  191.0829 1 97
  203.0809 0.5 48
//