MassBank Record: MSBNK-BAFG-CSL23111027439
ACCESSION: MSBNK-BAFG-CSL23111027439
RECORD_TITLE: Michler`s ketone; LC-ESI-QTOF; MS2; 60 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$NAME: Michler`s ketone
CH$COMPOUND_CLASS:
CH$FORMULA: C17H20N2O
CH$EXACT_MASS: 268.1576
CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C
CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
CH$LINK: CAS
90-94-8
CH$LINK: INCHIKEY
VVBLNCFGVYUYGU-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 12.383 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1649
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: splash10-0kdm-4920000000-783d47430d324ed0438d
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
39.023 1.5 22
42.0338 26.5 399
44.0494 0.7 10
51.0225 2.7 40
53.0382 1 15
65.0388 5.1 76
77.0388 41.6 627
78.0458 4.5 67
79.054 25.7 387
80.0493 3.5 52
91.0544 34.1 514
92.0589 12 181
93.0572 2.6 39
93.0693 4.2 63
94.0657 1.9 28
103.0541 10 150
104.0496 36.6 552
105.0573 48.3 728
106.0654 10.9 164
115.0549 1.5 22
117.0577 1.4 21
118.0655 14.3 215
119.0729 7.3 110
120.0809 24.2 365
132.0448 1.5 22
134.0601 26.4 398
139.0546 1.7 25
140.0596 1.3 19
141.0705 1.7 25
148.0755 66.2 999
151.0539 1.1 16
152.0633 5.7 86
153.0704 4.1 61
154.0736 0.9 13
165.0702 1.8 27
166.0661 2.7 40
167.0738 4.4 66
168.0575 3.1 46
168.0807 0.9 13
179.0736 0.8 12
180.0575 1.8 27
180.0797 3.2 48
181.0635 1.6 24
181.089 3.7 55
182.0964 1.9 28
192.0787 0.8 12
193.0893 3.2 48
194.0954 4 60
195.0687 5.4 81
195.0993 2.7 40
196.1053 0.8 12
206.0868 1.6 24
207.0925 1.4 21
208.0755 3.7 55
209.0839 3.6 54
209.107 0.7 10
210.0909 9.1 137
211.1001 3.7 55
221.0772 0.7 10
221.1075 8.1 122
222.0854 2.1 31
222.1153 3.9 58
223.0877 1.5 22
224.1081 4.5 67
237.1018 14.6 220
237.1403 2.7 40
238.1102 6.9 104
253.1342 5.8 87
//