ACCESSION: MSBNK-LCSB-LU025006
RECORD_TITLE: Michler`s ketone; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 250
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9470
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9468
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Michler's ketone
CH$NAME: bis[4-(dimethylamino)phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀N₂O
CH$EXACT_MASS: 268.1576
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.149 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30733303.40625
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 2.99.2

PK$SPLASH: splash10-052e-8900000000-0f91b3a350fbbea15d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.13
  51.023 C4H3+ 1 51.0229 1.46
  53.0386 C4H5+ 1 53.0386 0.39
  54.0338 C3H4N+ 1 54.0338 -0.2
  55.0179 C3H3O+ 1 55.0178 0.96
  63.0229 C5H3+ 1 63.0229 0.08
  65.0385 C5H5+ 1 65.0386 -0.65
  67.0542 C5H7+ 1 67.0542 -0.65
  68.0494 C4H6N+ 1 68.0495 -1.21
  77.0385 C6H5+ 1 77.0386 -0.78
  78.0338 C5H4N+ 1 78.0338 0.3
  78.0464 C6H6+ 1 78.0464 -0.22
  79.0542 C6H7+ 1 79.0542 -0.57
  80.0494 C5H6N+ 1 80.0495 -0.73
  81.0335 C5H5O+ 1 81.0335 0.04
  81.0573 C5H7N+ 1 81.0573 -0.22
  82.0287 C4H4NO+ 1 82.0287 -0.6
  91.0542 C7H7+ 1 91.0542 0
  92.0495 C6H6N+ 1 92.0495 -0.12
  92.062 C7H8+ 1 92.0621 -0.23
  93.0574 C6H7N+ 1 93.0573 0.56
  93.0699 C7H9+ 1 93.0699 0.04
  94.0413 C6H6O+ 1 94.0413 0.15
  94.0651 C6H8N+ 1 94.0651 0.01
  95.0491 C6H7O+ 1 95.0491 -0.06
  96.0444 C5H6NO+ 1 96.0444 0.48
  96.0807 C6H10N+ 1 96.0808 -0.49
  102.0464 C8H6+ 1 102.0464 -0.16
  103.0542 C8H7+ 1 103.0542 0.11
  104.0495 C7H6N+ 1 104.0495 -0.05
  105.0448 C6H5N2+ 1 105.0447 1.18
  105.0573 C7H7N+ 1 105.0573 -0.3
  109.0523 C6H7NO+ 1 109.0522 0.43
  109.0647 C7H9O+ 1 109.0648 -0.43
  110.06 C6H8NO+ 1 110.06 -0.16
  117.0574 C8H7N+ 1 117.0573 1.11
  118.0651 C8H8N+ 1 118.0651 -0.35
  119.0605 C7H7N2+ 1 119.0604 0.67
  119.0729 C8H9N+ 1 119.073 -0.12
  120.0808 C8H10N+ 1 120.0808 -0.08
  124.0757 C7H10NO+ 1 124.0757 -0.25
  132.0444 C8H6NO+ 1 132.0444 0
  136.0756 C8H10NO+ 1 136.0757 -0.47
  138.0914 C8H12NO+ 1 138.0913 0.35
  148.0756 C9H10NO+ 1 148.0757 -0.44
  152.1069 C9H14NO+ 1 152.107 -0.45
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0151 6741.1 1
  51.023 17794.2 4
  53.0386 547277.6 133
  54.0338 35165.4 8
  55.0179 28415.6 6
  63.0229 6372.2 1
  65.0385 278037.5 67
  67.0542 41892.8 10
  68.0494 26850.7 6
  77.0385 221170.5 53
  78.0338 14314.7 3
  78.0464 164007 40
  79.0542 2750887.8 671
  80.0494 408250.8 99
  81.0335 115745.8 28
  81.0573 56197.4 13
  82.0287 10841.8 2
  91.0542 2387190.2 582
  92.0495 287175.2 70
  92.062 596123.7 145
  93.0574 162411 39
  93.0699 646326.8 157
  94.0413 65460.1 15
  94.0651 174259.8 42
  95.0491 1533826 374
  96.0444 58208.3 14
  96.0807 66129.7 16
  102.0464 24163.2 5
  103.0542 701601.3 171
  104.0495 755267.2 184
  105.0448 573983.2 140
  105.0573 2896033.8 707
  109.0523 14804.5 3
  109.0647 49103.7 11
  110.06 225176.7 54
  117.0574 30043.4 7
  118.0651 633458.7 154
  119.0605 19651.9 4
  119.0729 303283.1 74
  120.0808 1558666.8 380
  124.0757 76157.6 18
  132.0444 36977.5 9
  136.0756 9629.3 2
  138.0914 21659.4 5
  148.0756 4091854 999
  152.1069 6658.1 1
//