MassBank Record: MSBNK-BAFG-CSL23111017446
ACCESSION: MSBNK-BAFG-CSL23111017446
RECORD_TITLE: Cocaethylene; LC-ESI-QTOF; MS2; 90 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$NAME: Cocaethylene
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C18H23NO4
CH$EXACT_MASS: 317.1627
CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
CH$LINK: CAS
529-38-4
CH$LINK: INCHIKEY
NMPOSNRHZIWLLL-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.013 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 318.17
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: splash10-00or-9000000000-1901c58deca771792b0d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
39.0241 2.7 52
41.0398 2.8 54
42.035 2.7 52
44.0498 0.5 9
49.0077 0.6 11
50.0161 3.8 73
51.0242 14.8 285
53.0396 0.7 13
55.0188 0.9 17
55.0552 2.5 48
56.0501 0.9 17
57.0588 0.6 11
65.0396 8.3 160
67.0427 11.3 217
67.0542 2 38
68.0505 7 135
70.0654 0.6 11
77.0398 51.8 999
79.0549 1.6 30
80.0501 3 57
81.0584 0.7 13
82.0663 21.1 406
83.0506 0.9 17
83.0729 1.1 21
91.0549 7.4 142
93.0579 0.8 15
94.0658 7.7 148
105.0343 1.3 25
105.0447 1.6 30
106.0657 1.1 21
108.0813 0.8 15
//