ACCESSION: MSBNK-BAFG-CSL23111027441
RECORD_TITLE: Michler`s ketone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fb9-9800000000-a1d893c0b626627f0f6f
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  39.0229 5.7 71
  42.0339 17.1 214
  51.0227 19.6 245
  53.0388 2.2 27
  65.0386 13.8 172
  77.0386 79.8 999
  78.046 11.5 143
  79.054 17.4 217
  80.0495 4.1 51
  81.0586 1.2 15
  90.034 2.5 31
  91.0547 29.3 366
  92.056 4.3 53
  93.0571 2.7 33
  93.0697 1.2 15
  94.0661 1.2 15
  103.0546 2.3 28
  104.0495 59.7 747
  105.0575 28.5 356
  106.0651 5.4 67
  115.0566 2.3 28
  117.057 2.4 30
  118.0651 12.9 161
  119.0728 4.2 52
  120.0817 2.5 31
  132.0451 0.9 11
  134.0607 4.2 52
  139.0544 6.4 80
  140.0626 3 37
  141.0712 1 12
  148.075 3.3 41
  151.054 3.5 43
  152.0624 11.9 148
  153.0701 3.5 43
  165.0714 1.9 23
  166.0657 4.8 60
  167.0737 4.3 53
  168.0561 3.2 40
  168.0803 1.6 20
  178.0672 1.6 20
  179.0732 3 37
  180.0577 1.5 18
  180.0804 5 62
  181.066 0.9 11
  181.088 1.8 22
  193.088 1.6 20
  194.0967 2.7 33
  195.0684 4.8 60
  196.0749 1 12
  206.0847 1.9 23
  208.0767 2.6 32
  209.0828 1.1 13
  210.0905 1.9 23
  221.1088 2.5 31
  222.0797 1.7 21
  237.1042 2.5 31
//