ACCESSION: MSBNK-Athens_Univ-AU229103
RECORD_TITLE: Michler`s ketone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2291

CH$NAME: Michler`s ketone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀N₂O
CH$EXACT_MASS: 268.1575633
CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C
CH$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$LINK: CAS 96-98-0
CH$LINK: CHEBI 82347
CH$LINK: KEGG C19266
CH$LINK: PUBCHEM CID:7031
CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6764
CH$LINK: COMPTOX DTXSID2020894

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.538 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 269.1651
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-90266e15942235f1fb8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0645 C8H8N+ 1 118.0651 -5.13
  120.08 C8H10N+ 1 120.0808 -6.46
  121.0832 C7[13]CH10N+ 1 121.0847 -12.19
  148.0756 C9H10NO+ 1 148.0757 -0.79
  150.0801 C8H10N2O+ 1 150.0788 8.85
  225.0419 C16H5N2+ 1 225.0447 -12.71
  269.1645 C17H21N2O+ 1 269.1648 -1.17
  270.1671 C16[13]CH21N2O+ 1 270.1687 -6.17
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  118.0645 13192 5
  120.08 107088 42
  121.0832 12788 5
  148.0756 2513456 999
  150.0801 22116 8
  225.0419 15868 6
  269.1645 149748 59
  270.1671 27980 11
//