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
//