ACCESSION: MSBNK-BAFG-CSL23111027438
RECORD_TITLE: Michler`s ketone; 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$NAME: Michler`s ketone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0002-2930000000-e409a54086fa1ecf5ce2
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.0339 21.7 125
  77.0389 17.7 102
  79.0542 17.3 100
  80.0496 2.3 13
  91.0543 26.2 151
  92.0572 10.3 59
  93.07 8.5 49
  103.0543 11.1 64
  104.0496 17.8 103
  105.0572 46.6 269
  106.0654 8.7 50
  118.0653 13.5 78
  119.0734 5.1 29
  120.0811 46 266
  134.0601 42.5 245
  148.0755 172.6 999
  152.0621 2.8 16
  153.0699 3.7 21
  165.0695 1.8 10
  166.0642 1.9 10
  167.073 4.8 27
  180.0817 2.2 12
  181.0883 4 23
  182.0964 2.4 13
  193.0869 1.8 10
  194.0968 4 23
  195.0677 5.6 32
  195.1034 2.3 13
  208.0751 3.9 22
  209.084 5.4 31
  210.0909 27.8 160
  211.0984 2 11
  221.1081 6.1 35
  222.1146 7.7 44
  223.0922 2.4 13
  224.1074 15.7 90
  237.1031 13.3 76
  237.1383 16.6 96
  238.1099 10.2 59
  239.1159 1.8 10
  253.1339 29 167
//