ACCESSION: MSBNK-BAFG-CSL23111016754
RECORD_TITLE: Carebastine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-014i-1900000000-80f7cc31eb96bb2c0d3b
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0383 17 30
  77.0382 26.1 46
  78.0463 8.9 15
  79.0538 9.8 17
  89.0382 10.5 18
  90.0461 24.5 43
  91.0541 142.2 250
  102.046 10.7 18
  103.054 41.9 73
  107.0488 11 19
  115.0545 207.5 366
  116.0618 12.1 21
  117.0699 160 282
  118.0777 179.4 316
  121.0281 14.9 26
  126.0461 6.7 11
  127.0545 5.9 10
  128.0618 39.6 69
  131.0494 33.4 58
  132.0934 7.9 13
  139.0539 12.8 22
  141.0697 26.4 46
  145.0647 5.8 10
  146.0724 34.9 61
  150.0462 8.5 15
  151.054 46.9 82
  152.0625 410.6 724
  163.0539 11.9 21
  164.0621 32.3 57
  165.0705 566 999
  166.0781 51.9 91
  167.0856 13.6 24
  173.0954 7.8 13
  191.0711 25.2 44
//