MassBank Record: MSBNK-BAFG-CSL23111017517
ACCESSION: MSBNK-BAFG-CSL23111017517
RECORD_TITLE: Methylecgonidine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0006-9100000000-5325634860b57b650cc9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
39.0229 4.3 182
41.0386 2.1 88
42.0337 3.2 135
44.0494 1.1 46
51.0232 1.3 55
53.0381 1.8 76
55.0544 0.5 21
56.0492 1.5 63
57.0579 1.1 46
59.013 0.8 33
63.0217 0.5 21
65.0385 17.1 723
66.0458 0.8 33
67.0416 0.6 25
67.0538 1.2 50
68.0495 0.7 29
77.0383 8.3 351
78.0458 0.7 29
79.0537 3.4 143
80.0497 1.2 50
81.0568 0.5 21
81.0697 1.4 59
82.0651 1.4 59
89.038 3.7 156
90.0462 11.5 486
91.0541 23.6 999
92.0483 0.7 29
92.0573 0.4 16
93.0344 0.5 21
93.0564 0.5 21
93.0694 0.7 29
94.0651 1.6 67
105.0697 0.4 16
106.0643 5.3 224
107.0728 4 169
118.041 2.8 118
120.0804 1.3 55
122.095 1 42
//
system version 2.2.8-SNAPSHOT