ACCESSION: MSBNK-UFZ-WANA040125AF82PH
RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0002-2900000000-ee24d7495564c9bf44a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.38
  79.054 C6H7+ 1 79.0542 -3.15
  80.0492 C5H6N+ 1 80.0495 -2.97
  91.054 C7H7+ 1 91.0542 -2.58
  92.0492 C6H6N+ 1 92.0495 -2.53
  92.0618 C7H8+ 1 92.0621 -2.48
  93.057 C6H7N+ 1 93.0573 -3.49
  93.0696 C7H9+ 1 93.0699 -2.62
  94.0649 C6H8N+ 1 94.0651 -2.82
  95.0488 C6H7O+ 1 95.0491 -3.54
  103.054 C8H7+ 1 103.0542 -2.37
  104.0491 C7H6N+ 1 104.0495 -3.57
  105.0444 C6H5N2+ 1 105.0447 -3.15
  105.057 C7H7N+ 1 105.0573 -2.45
  110.0596 C6H8NO+ 1 110.06 -4.14
  118.0648 C8H8N+ 1 118.0651 -2.63
  119.0726 C8H9N+ 1 119.073 -2.8
  120.0804 C8H10N+ 1 120.0808 -2.72
  132.044 C8H6NO+ 1 132.0444 -2.88
  148.0753 C9H10NO+ 1 148.0757 -2.31
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0383 372986.2 64
  79.054 1106154.8 191
  80.0492 115523.6 20
  91.054 698036.8 121
  92.0492 90168.9 15
  92.0618 230768.7 40
  93.057 50779.1 8
  93.0696 357039.9 61
  94.0649 47758.3 8
  95.0488 66626.3 11
  103.054 305204 52
  104.0491 111935 19
  105.0444 243376 42
  105.057 1268987.2 220
  110.0596 39600.6 6
  118.0648 266130.9 46
  119.0726 151090.9 26
  120.0804 2022982.9 350
  132.044 28937.6 5
  148.0753 5758227.5 999
//