MassBank Record: MSBNK-BAFG-CSL23111017512
ACCESSION: MSBNK-BAFG-CSL23111017512
RECORD_TITLE: Methylecgonidine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-00kf-9300000000-1cd553442cbf9f880442
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
39.0231 1.7 39
41.0384 1.3 30
42.034 2.5 57
44.0491 1.6 37
51.0224 0.8 18
53.0384 1.2 27
55.0543 0.5 11
56.049 1.1 25
57.0566 1.3 30
59.0128 2.5 57
59.0484 1 23
65.0383 11.5 266
67.0538 1.4 32
68.0497 0.8 18
77.0384 6 139
79.0537 4.3 99
80.0488 1 23
81.0567 1.1 25
81.069 2.7 62
82.0639 2.4 55
89.0376 1.1 25
90.046 10.8 250
91.0541 43.1 999
92.0535 0.8 18
93.0326 1 23
93.0697 2.1 48
94.0644 2.6 60
97.0642 0.9 20
103.0523 0.5 11
105.0694 2.6 60
106.0641 4 92
107.0724 9 208
108.0795 0.6 13
109.0635 0.8 18
118.0405 16.4 380
119.0477 1.7 39
120.0799 1.2 27
121.0888 0.6 13
122.0596 0.5 11
122.0955 6.4 148
123.08 1.3 30
133.0649 0.4 9
150.0912 0.6 13
182.1168 0.6 13
//