ACCESSION: MSBNK-BAFG-CSL23111016761
RECORD_TITLE: Carebastine; 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$NAME: Carebastine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-014i-1900000000-887abbac0ce6219e0f0f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0383 24.1 46
  77.0384 39.1 74
  78.0458 10.9 20
  79.0537 9.4 17
  89.038 18.1 34
  90.046 29.6 56
  91.0543 162.4 310
  102.0459 15.7 29
  103.0538 55.6 106
  107.0488 8.2 15
  115.0544 226.9 433
  116.0617 12.3 23
  117.07 147 280
  118.0777 136.5 260
  121.0283 9 17
  126.0462 9.6 18
  127.0544 7.2 13
  128.0618 47.8 91
  131.0492 33.3 63
  139.0542 16.6 31
  141.0698 21.1 40
  145.0643 5.3 10
  146.0725 13 24
  150.0462 15.3 29
  151.0544 54.5 104
  152.0624 351.3 670
  163.054 19.6 37
  164.0622 45.4 86
  165.0704 523.2 999
  166.0777 29.7 56
  167.0856 5.7 10
  191.0707 8.3 15
//