ACCESSION: MSBNK-Athens_Univ-AU229106
RECORD_TITLE: Michler`s ketone; LC-ESI-QTOF; MS2; CE: Ramp 20.5-30.7 eV; R=35000; [M+H]+
DATE: 2019.04.08
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$NAME: Michler`s ketone
CH$NAME: bis[4-(dimethylamino)phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀N₂O
CH$EXACT_MASS: 268.15756326
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.5-30.7 eV
AC$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 10.525 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$FOCUSED_ION: BASE_PEAK 269.1654
MS$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$SPLASH: splash10-0002-0930000000-f923af0aa904b8651558
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0537 C6H7+ 1 79.0542 -6.67
  91.0542 C7H7+ 1 91.0542 -0.75
  93.0697 C7H9+ 1 93.0699 -1.7
  105.0576 C7H7N+ 1 105.0573 2.94
  120.0809 C8H10N+ 1 120.0808 1.37
  148.0765 C9H10NO+ 1 148.0757 5.16
  149.0786 C8[13]CH10NO+ 1 149.0796 -6.87
  269.1658 C17H21N2O+ 1 269.1648 3.57
  270.1686 C16[13]CH21N2O+ 1 270.1687 -0.53
  271.172 C15[13]C2H21N2O+ 1 271.1721 -0.36
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.0537 22508 11
  91.0542 11316 5
  93.0697 10360 5
  105.0576 15872 8
  120.0809 88208 45
  148.0765 1923288 999
  149.0786 243436 126
  269.1658 719260 373
  270.1686 164012 85
  271.172 13200 6
//