MassBank Record: MSBNK-BAFG-CSL23111017507
ACCESSION: MSBNK-BAFG-CSL23111017507
RECORD_TITLE: Methylecgonidine; LC-ESI-QTOF; MS2; 70 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$NAME: Methylecgonidine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C10H15NO2
CH$EXACT_MASS: 181.1103
CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC
CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3
CH$LINK: CAS
43021-26-7
CH$LINK: INCHIKEY
MPSNEAHFGOEKBI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.43 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 182.1176
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: splash10-00ku-9000000000-7de99b444fc6816657d0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
37.0073 1.5 166
38.0152 1.2 133
39.0231 8.8 976
41.0387 1.8 199
42.0339 1.5 166
44.0492 0.4 44
50.0149 0.8 88
51.0226 3.5 388
52.031 0.4 44
53.0381 1.1 122
56.0497 0.9 99
62.014 0.4 44
63.0225 1.5 166
65.0383 9 999
66.0463 0.8 88
67.041 0.5 55
77.0382 4.2 466
78.0327 0.7 77
79.0535 1.4 155
80.049 0.9 99
89.0382 4.3 477
90.0456 1.8 199
91.0537 2.7 299
106.0647 1.5 166
//
system version 2.2.8-SNAPSHOT