ACCESSION: MSBNK-UFZ-WANA0401237762PH
RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0002-1900000000-30684361480f468fb186
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.89
  79.054 C6H7+ 1 79.0542 -2.67
  80.0492 C5H6N+ 1 80.0495 -2.97
  91.054 C7H7+ 1 91.0542 -2.08
  92.0493 C6H6N+ 1 92.0495 -1.95
  92.0618 C7H8+ 1 92.0621 -2.31
  93.057 C6H7N+ 1 93.0573 -2.92
  93.0697 C7H9+ 1 93.0699 -2.21
  94.065 C6H8N+ 1 94.0651 -1.77
  95.0489 C6H7O+ 1 95.0491 -2.57
  103.054 C8H7+ 1 103.0542 -1.93
  104.0493 C7H6N+ 1 104.0495 -1.88
  105.0445 C6H5N2+ 1 105.0447 -2.06
  105.0571 C7H7N+ 1 105.0573 -2.01
  110.0599 C6H8NO+ 1 110.06 -1.58
  118.0649 C8H8N+ 1 118.0651 -1.92
  119.0728 C8H9N+ 1 119.073 -1.52
  120.0805 C8H10N+ 1 120.0808 -2.15
  132.044 C8H6NO+ 1 132.0444 -2.76
  148.0754 C9H10NO+ 1 148.0757 -2
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0384 73492.4 22
  79.054 302982.1 93
  80.0492 29874.3 9
  91.054 159975.5 49
  92.0493 33041.3 10
  92.0618 52681.2 16
  93.057 8870.7 2
  93.0697 127952 39
  94.065 15858.2 4
  95.0489 11396.6 3
  103.054 86921.5 26
  104.0493 18719.9 5
  105.0445 41413.4 12
  105.0571 286660.8 88
  110.0599 15032.3 4
  118.0649 73651.4 22
  119.0728 34167.2 10
  120.0805 750192.6 231
  132.044 6281.5 1
  148.0754 3232502 999
//