ACCESSION: MSBNK-CASMI_2016-SM812301
RECORD_TITLE: Michler`s ketone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8123
CH$NAME: Michler`s ketone
CH$NAME: bis[4-(dimethylamino)phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20N2O
CH$EXACT_MASS: 268.15756
CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)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$LINK: CHEMSPIDER
6764
CH$LINK: COMPTOX
DTXSID2020894
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.000 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 269.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00kb-0970000000-31b2826a55f412163f57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.34
81.0334 C5H5O+ 1 81.0335 -0.66
91.0542 C7H7+ 1 91.0542 -0.67
92.0621 C7H8+ 1 92.0621 0.47
93.0698 C7H9+ 1 93.0699 -0.53
95.0491 C6H7O+ 1 95.0491 -0.37
96.0807 C6H10N+ 1 96.0808 -1.21
103.0542 C8H7+ 1 103.0542 -0.47
105.0572 C7H7N+ 1 105.0573 -0.51
118.0651 C8H8N+ 1 118.0651 -0.54
119.0727 C8H9N+ 1 119.073 -1.93
120.0807 C8H10N+ 1 120.0808 -0.58
124.0758 C7H10NO+ 1 124.0757 0.65
148.0755 C9H10NO+ 1 148.0757 -0.96
254.142 C16H18N2O+ 1 254.1414 2.34
269.1647 C17H21N2O+ 1 269.1648 -0.44
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
79.0542 10943527 11
81.0334 1825479 1
91.0542 4076991.2 4
92.0621 1100839.5 1
93.0698 4828718.5 5
95.0491 1077515.2 1
96.0807 1507990.8 1
103.0542 2273643.8 2
105.0572 7132670.5 7
118.0651 2791846.5 2
119.0727 1501886 1
120.0807 32091838 33
124.0758 1913601 2
148.0755 946204416 999
254.142 1063638.2 1
269.1647 787820544 831
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