ACCESSION: MSBNK-BAFG-CSL23111016760
RECORD_TITLE: Carebastine; LC-ESI-QTOF; MS2; 100 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$NAME: Carebastine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₃₂H₃₇NO₄
CH$EXACT_MASS: 499.2723
CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
CH$LINK: CAS 90729-42-3
CH$LINK: INCHIKEY XGHOVGYJHWQGCC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 10.045 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 500.2796
MS$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$SPLASH: splash10-014i-0900000000-d68f4c70f3cad1f2963b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0381 11.1 18
  77.0383 18.1 30
  79.0536 9.1 15
  89.0376 7.8 12
  90.0458 16.1 26
  91.054 121.8 202
  102.0457 6.1 10
  103.0539 28.6 47
  107.0487 13.1 21
  115.0544 176.3 293
  116.0613 11.8 19
  117.0698 170.7 283
  118.0776 222.8 370
  119.0853 7.9 13
  121.0278 26.4 43
  127.0543 6 9
  128.0617 35 58
  131.0488 37.4 62
  132.093 13.8 22
  139.054 7.3 12
  141.0693 26.1 43
  145.0649 9.9 16
  146.0725 79.8 132
  148.0518 6.2 10
  151.0545 42.6 70
  152.0624 496.4 825
  164.0619 18.2 30
  165.0702 600.7 999
  166.078 86 143
  167.0855 48.8 81
  173.096 15.6 25
  191.0711 96.2 159
//