ACCESSION: MSBNK-LCSB-LU025004
RECORD_TITLE: Michler`s ketone; LC-ESI-QFT; MS2; CE: 60; 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 9520
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9519
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 30341375.15625
MS$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$SPLASH: splash10-0002-0900000000-882de2f819c069de17ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.47
77.0386 C6H5+ 1 77.0386 0.11
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -1.02
81.0335 C5H5O+ 1 81.0335 0.42
81.0573 C5H7N+ 1 81.0573 -0.5
82.0288 C4H4NO+ 1 82.0287 0.43
91.0543 C7H7+ 1 91.0542 0.42
92.0496 C6H6N+ 1 92.0495 0.96
92.0621 C7H8+ 1 92.0621 0.18
93.0699 C7H9+ 1 93.0699 0.37
94.0651 C6H8N+ 1 94.0651 -0.64
95.0492 C6H7O+ 1 95.0491 0.58
96.0808 C6H10N+ 1 96.0808 0.23
103.0543 C8H7+ 1 103.0542 0.33
104.0494 C7H6N+ 1 104.0495 -0.85
105.0448 C6H5N2+ 1 105.0447 0.38
105.0573 C7H7N+ 1 105.0573 0.28
109.0523 C6H7NO+ 1 109.0522 1.13
110.0601 C6H8NO+ 1 110.06 0.26
118.0651 C8H8N+ 1 118.0651 -0.29
119.073 C8H9N+ 1 119.073 0.39
120.0808 C8H10N+ 1 120.0808 0.36
124.0757 C7H10NO+ 1 124.0757 0.24
138.0912 C8H12NO+ 1 138.0913 -0.75
148.0756 C9H10NO+ 1 148.0757 -0.33
269.1645 C17H21N2O+ 1 269.1648 -1.09
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0386 49803.7 2
77.0386 29319.9 1
79.0542 889058.2 39
80.0494 93121.4 4
81.0335 117389.7 5
81.0573 41971.9 1
82.0288 23374.9 1
91.0543 446070.2 19
92.0496 56546.8 2
92.0621 129104.4 5
93.0699 379239.6 16
94.0651 44072.6 1
95.0492 133745.5 5
96.0808 122112 5
103.0543 248396.7 11
104.0494 49251.4 2
105.0448 62871.8 2
105.0573 625912.8 27
109.0523 22394.2 1
110.0601 62188.9 2
118.0651 210052.3 9
119.073 78436.3 3
120.0808 2092411 93
124.0757 133198.8 5
138.0912 38448.2 1
148.0756 22352866 999
269.1645 34820.1 1
//
