ACCESSION: MSBNK-LCSB-LU025005
RECORD_TITLE: Michler`s ketone; LC-ESI-QFT; MS2; CE: 75; 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 9492
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9487
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 33701693.78125
MS$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$SPLASH: splash10-0002-3900000000-65e1bd76e6d993274363
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.17
54.0339 C3H4N+ 1 54.0338 0.65
55.0179 C3H3O+ 1 55.0178 0.54
65.0385 C5H5+ 1 65.0386 -0.42
67.0542 C5H7+ 1 67.0542 -0.19
68.0495 C4H6N+ 1 68.0495 0.13
77.0385 C6H5+ 1 77.0386 -1.57
78.0465 C6H6+ 1 78.0464 1.15
79.0542 C6H7+ 1 79.0542 -0.47
80.0494 C5H6N+ 1 80.0495 -0.73
81.0335 C5H5O+ 1 81.0335 -0.24
81.0573 C5H7N+ 1 81.0573 -0.5
82.0287 C4H4NO+ 1 82.0287 -0.04
91.0542 C7H7+ 1 91.0542 0.08
92.0495 C6H6N+ 1 92.0495 0.13
92.062 C7H8+ 1 92.0621 -0.32
93.0574 C6H7N+ 1 93.0573 0.73
93.0699 C7H9+ 1 93.0699 0.2
94.0412 C6H6O+ 1 94.0413 -0.99
94.0651 C6H8N+ 1 94.0651 0.25
95.0491 C6H7O+ 1 95.0491 0.02
96.0443 C5H6NO+ 1 96.0444 -1.11
96.0808 C6H10N+ 1 96.0808 0.07
103.0542 C8H7+ 1 103.0542 -0.12
104.0495 C7H6N+ 1 104.0495 -0.2
105.0448 C6H5N2+ 1 105.0447 0.89
105.0573 C7H7N+ 1 105.0573 -0.01
109.0525 C6H7NO+ 1 109.0522 2.74
109.0648 C7H9O+ 1 109.0648 -0.08
110.06 C6H8NO+ 1 110.06 0.05
117.0572 C8H7N+ 1 117.0573 -0.91
118.0651 C8H8N+ 1 118.0651 -0.29
119.0601 C7H7N2+ 1 119.0604 -2.21
119.073 C8H9N+ 1 119.073 0.52
120.0808 C8H10N+ 1 120.0808 0.04
124.0756 C7H10NO+ 1 124.0757 -0.44
132.0443 C8H6NO+ 1 132.0444 -0.69
136.0753 C8H10NO+ 1 136.0757 -3.16
138.0912 C8H12NO+ 1 138.0913 -0.75
148.0756 C9H10NO+ 1 148.0757 -0.54
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0386 209584 17
54.0339 26503.4 2
55.0179 16432.3 1
65.0385 86813.4 7
67.0542 32469.1 2
68.0495 28150.5 2
77.0385 87588.6 7
78.0465 41292.9 3
79.0542 2262400.5 194
80.0494 282175.9 24
81.0335 148101 12
81.0573 50692.4 4
82.0287 23131.7 1
91.0542 1494964.9 128
92.0495 165818.3 14
92.062 412001 35
93.0574 79953.1 6
93.0699 727858.2 62
94.0412 30212 2
94.0651 133884.9 11
95.0491 676489.7 58
96.0443 28306.1 2
96.0808 121351.7 10
103.0542 558980.6 48
104.0495 226086 19
105.0448 236510.3 20
105.0573 1863662.6 160
109.0525 25791.7 2
109.0648 35452.5 3
110.06 176939.2 15
117.0572 16398.4 1
118.0651 516266.3 44
119.0601 12025 1
119.073 225961.7 19
120.0808 2502661.2 214
124.0756 162385.5 13
132.0443 19046.3 1
136.0753 12663.8 1
138.0912 51570 4
148.0756 11632853 999
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