MassBank Record: MSBNK-BAFG-CSL23111016389
ACCESSION: MSBNK-BAFG-CSL23111016389
RECORD_TITLE: Etofibrate; 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$NAME: Etofibrate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H18ClNO5
CH$EXACT_MASS: 363.0874
CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
CH$LINK: CAS
31637-97-5
CH$LINK: INCHIKEY
XXRVYAFBUDSLJX-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 12.631 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0946
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: splash10-0udi-9000000000-5ffc5fbd94ccbd045a5a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
35.9988 0.6 16
37.0063 3.7 102
38.0019 1.2 33
38.0137 3.7 102
39.0221 21.7 602
40.0303 1.1 30
41.0375 13.2 366
42.0444 1 27
43.0171 1.5 41
45.0322 0.8 22
49.0064 4.7 130
50.0142 28.6 793
51.01 1.1 30
51.0219 36 999
52.0177 26.5 735
52.0281 10.6 294
53.0115 0.6 16
53.0374 18.1 502
55.0167 16.3 452
65.0373 2.8 77
66.0454 1 27
67.0405 0.8 22
69.0324 1.1 30
73.006 3 83
74.0136 24 666
75.0215 11 305
76.0296 0.7 19
77.0371 2.9 80
78.0324 32.4 899
79.0399 9.2 255
80.0482 15.1 419
84.9825 2.5 69
89.037 0.6 16
91.0517 0.5 13
92.0473 0.8 22
93.0556 0.7 19
94.042 0.5 13
99.0419 1.2 33
//