ACCESSION: MSBNK-UFZ-WANA0401213166PH
RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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 90-94-8
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.848 min

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1627902.62
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0002-0900000000-d3f8d0eaab3b457d9e82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.38
  79.0543 C6H7+ 1 79.0542 1.09
  80.0497 C5H6N+ 1 80.0495 2.47
  91.0543 C7H7+ 1 91.0542 1.19
  92.0496 C6H6N+ 1 92.0495 1.78
  92.0622 C7H8+ 1 92.0621 1.83
  93.07 C7H9+ 1 93.0699 1.8
  94.0654 C6H8N+ 1 94.0651 3.26
  103.0544 C8H7+ 1 103.0542 1.4
  105.045 C6H5N2+ 1 105.0447 2.3
  105.0575 C7H7N+ 1 105.0573 1.62
  110.0604 C6H8NO+ 1 110.06 3.55
  118.0654 C8H8N+ 1 118.0651 2.02
  119.0732 C8H9N+ 1 119.073 2.07
  120.0809 C8H10N+ 1 120.0808 1.41
  148.0759 C9H10NO+ 1 148.0757 1.4
  269.1656 C17H21N2O+ 1 269.1648 2.71
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0386 6646.2 4
  79.0543 42606.1 30
  80.0497 3159.2 2
  91.0543 17478.8 12
  92.0496 3808.6 2
  92.0622 6096.9 4
  93.07 21327.5 15
  94.0654 1837.6 1
  103.0544 11755.5 8
  105.045 3160.8 2
  105.0575 34394.9 24
  110.0604 2372.2 1
  118.0654 8661.2 6
  119.0732 4734.6 3
  120.0809 160537.9 115
  148.0759 1387914.1 999
  269.1656 1946.6 1
//