MassBank Record: MSBNK-BAFG-CSL23111016762
ACCESSION: MSBNK-BAFG-CSL23111016762
RECORD_TITLE: Carebastine; 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$NAME: Carebastine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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-2900000000-f30426c88a7dfb95ec2b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
39.0225 10.2 24
51.0224 7.8 18
63.0223 12.2 29
65.0381 44.4 107
77.0383 79.3 192
78.0458 18.6 45
79.0534 6.3 15
89.0381 41.9 101
90.0459 30.4 73
91.054 190.9 462
102.0457 33.9 82
103.0538 66.3 160
115.054 282 683
116.0612 12.8 31
117.0695 106.2 257
118.077 38.9 94
126.0457 23.8 57
127.0535 11.4 27
128.0615 50.6 122
131.0486 12.5 30
139.0539 41.3 100
141.0689 10.4 25
150.0461 27.2 65
151.0539 81.5 197
152.0618 208.7 505
163.0539 54.4 131
164.0618 84.1 203
165.07 412.4 999
166.0767 7.5 18
//