MassBank Record: MSBNK-BAFG-CSL23111027715
ACCESSION: MSBNK-BAFG-CSL23111027715
RECORD_TITLE: 4-Methoxycinnamaldehyde; 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$NAME: 4-Methoxycinnamaldehyde
CH$COMPOUND_CLASS:
CH$FORMULA: C10H10O2
CH$EXACT_MASS: 162.0681
CH$SMILES: COC1=CC=C(C=C1)C=CC=O
CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3
CH$LINK: CAS
24680-50-0
CH$LINK: INCHIKEY
AXCXHFKZHDEKTP-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 9.471 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0754
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: splash10-0f96-9500000000-fb040f8901507f47be4e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
51.0237 1 30
55.0182 4.4 135
63.0221 0.5 15
65.0385 3 92
77.0389 16 491
78.0454 2.8 86
79.0548 3.3 101
80.0579 0.7 21
89.039 1.2 36
90.0462 1.6 49
91.0549 32.5 999
92.0266 0.6 18
92.0596 6 184
94.043 0.8 24
102.047 12.6 387
103.053 6.8 209
104.0598 1.3 39
105.0351 0.9 27
105.0469 0.9 27
105.0702 1.8 55
115.0563 2 61
116.0607 0.6 18
119.0505 3.1 95
120.0559 1.8 55
121.0639 0.9 27
130.0415 2.1 64
131.0493 1.3 39
132.0481 0.6 18
133.0655 0.9 27
134.0707 0.7 21
135.0812 0.7 21
145.0655 2.2 67
146.0686 0.6 18
147.0469 1.3 39
148.0464 0.7 21
//