ACCESSION: MSBNK-LCSB-LU052904
RECORD_TITLE: 1,4-Bis(N-isopropylamino)anthraquinone; 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 529
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10492
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10487
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 1,4-Bis(N-isopropylamino)anthraquinone
CH$NAME: Solvent Blue 36
CH$NAME: 1,4-bis(propan-2-ylamino)anthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H22N2O2
CH$EXACT_MASS: 322.1681
CH$SMILES: CC(C)NC1=CC=C(NC(C)C)C2=C1C(=O)C1=CC=CC=C1C2=O
CH$IUPAC: InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3
CH$LINK: CAS
12226-73-2
CH$LINK: PUBCHEM
CID:61719
CH$LINK: INCHIKEY
BLFZMXOCPASACY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
55619
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 20.132 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 323.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2267854.53125
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: splash10-014i-0090000000-cce4fea601a9f12a9809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.48
105.0335 C7H5O+ 1 105.0335 0.15
196.0758 C13H10NO+ 1 196.0757 0.52
208.0759 C14H10NO+ 1 208.0757 0.86
210.092 C14H12NO+ 1 210.0913 3.23
222.0916 C15H12NO+ 1 222.0913 1.37
223.0629 C14H9NO2+ 1 223.0628 0.68
223.0864 C14H11N2O+ 1 223.0866 -0.99
224.0707 C14H10NO2+ 1 224.0706 0.43
225.0785 C14H11NO2+ 1 225.0784 0.32
230.0975 C17H12N+ 1 230.0964 4.87
232.0755 C16H10NO+ 1 232.0757 -0.61
236.0946 C15H12N2O+ 1 236.0944 0.61
237.0666 C14H9N2O2+ 2 237.0659 3.12
237.1025 C15H13N2O+ 1 237.1022 0.96
238.0734 C14H10N2O2+ 1 238.0737 -1.1
239.0816 C14H11N2O2+ 1 239.0815 0.2
240.0892 C14H12N2O2+ 1 240.0893 -0.47
246.0915 C17H12NO+ 1 246.0913 0.55
247.0866 C16H11N2O+ 1 247.0866 0.03
248.0707 C16H10NO2+ 1 248.0706 0.32
248.092 C16H12N2O+ 1 248.0944 -9.92
249.1018 C16H13N2O+ 1 249.1022 -1.58
250.0862 C16H12NO2+ 1 250.0863 -0.07
261.1021 C17H13N2O+ 1 261.1022 -0.45
262.1098 C17H14N2O+ 1 262.1101 -1.18
263.1174 C17H15N2O+ 1 263.1179 -1.68
264.1018 C17H14NO2+ 1 264.1019 -0.31
264.124 C17H16N2O+ 1 264.1257 -6.45
265.0973 C16H13N2O2+ 1 265.0972 0.47
266.1049 C16H14N2O2+ 1 266.105 -0.48
275.1142 C18H15N2O+ 1 275.1179 -13.26
280.1207 C17H16N2O2+ 1 280.1206 0.23
281.128 C17H17N2O2+ 1 281.1285 -1.55
290.1372 C19H18N2O+ 1 290.1414 -14.48
308.1478 C19H20N2O2+ 1 308.1519 -13.45
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.0652 12411.4 21
105.0335 3818.5 6
196.0758 4036.9 7
208.0759 3347.1 5
210.092 4313.6 7
222.0916 6905.9 12
223.0629 11428.9 19
223.0864 62119.4 108
224.0707 51244.5 89
225.0785 8113.6 14
230.0975 2080.5 3
232.0755 9731.6 16
236.0946 4425.9 7
237.0666 2876.7 5
237.1025 28320.8 49
238.0734 13021.2 22
239.0816 14547.3 25
240.0892 3855.5 6
246.0915 10736.6 18
247.0866 249507.5 434
248.0707 18610.4 32
248.092 7189.4 12
249.1018 6820.4 11
250.0862 3320.2 5
261.1021 3377.9 5
262.1098 3644.6 6
263.1174 8511.7 14
264.1018 2015.8 3
264.124 4527.4 7
265.0973 573637 999
266.1049 7461.2 12
275.1142 5085 8
280.1207 10828.3 18
281.128 4216.7 7
290.1372 14100.9 24
308.1478 22935 39
//
