ACCESSION: MSBNK-LCSB-LU053003
RECORD_TITLE: 1,4-Diaminoanthraquinone; LC-ESI-QFT; MS2; CE: 45; 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 530
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 8411
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8406
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 1,4-Diaminoanthraquinone
CH$NAME: 1,4-diaminoanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10N2O2
CH$EXACT_MASS: 238.0742
CH$SMILES: NC1=CC=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O
CH$IUPAC: InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2
CH$LINK: CAS
128-95-0
CH$LINK: PUBCHEM
CID:31420
CH$LINK: INCHIKEY
FBMQNRKSAWNXBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29150
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 16.073 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0815
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3231147.09375
MS$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$SPLASH: splash10-000i-0090000000-70a769ce0ff8f49a1248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.08
72.0443 C3H6NO+ 1 72.0444 -0.98
91.0541 C7H7+ 1 91.0542 -1.58
92.0495 C6H6N+ 1 92.0495 -0.18
105.0335 C7H5O+ 1 105.0335 0.15
110.0601 C6H8NO+ 1 110.06 0.13
130.0287 C8H4NO+ 1 130.0287 -0.27
161.0346 C8H5N2O2+ 1 161.0346 0.3
161.0596 C10H9O2+ 1 161.0597 -0.78
166.0653 C12H8N+ 1 166.0651 0.8
182.0605 C12H8NO+ 1 182.06 2.28
183.0918 C12H11N2+ 1 183.0917 0.58
184.0759 C12H10NO+ 1 184.0757 0.96
193.0761 C13H9N2+ 1 193.076 0.43
194.0603 C13H8NO+ 1 194.06 1.19
195.0919 C13H11N2+ 1 195.0917 1.25
196.0757 C13H10NO+ 1 196.0757 -0.18
198.0552 C12H8NO2+ 1 198.055 1.38
199.0627 C12H9NO2+ 1 199.0628 -0.59
210.0552 C13H8NO2+ 1 210.055 1.16
210.0786 C13H10N2O+ 1 210.0788 -0.61
211.0867 C13H11N2O+ 1 211.0866 0.29
212.0707 C13H10NO2+ 1 212.0706 0.27
221.0709 C14H9N2O+ 1 221.0709 -0.02
222.0551 C14H8NO2+ 1 222.055 0.45
223.0629 C14H9NO2+ 1 223.0628 0.54
238.0738 C14H10N2O2+ 1 238.0737 0.69
239.081 C14H11N2O2+ 1 239.0815 -1.97
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0385 2552.8 1
72.0443 19175.4 9
91.0541 2374.3 1
92.0495 9400.7 4
105.0335 52552 27
110.0601 4234.3 2
130.0287 7735.6 3
161.0346 27918 14
161.0596 5767.1 2
166.0653 11568.3 5
182.0605 5055.9 2
183.0918 5409.9 2
184.0759 4998 2
193.0761 22722.8 11
194.0603 18281 9
195.0919 4269 2
196.0757 2833.7 1
198.0552 3280.1 1
199.0627 6250.2 3
210.0552 9511.1 4
210.0786 7996 4
211.0867 52353.7 27
212.0707 31737 16
221.0709 104547.4 53
222.0551 26223.4 13
223.0629 25557.8 13
238.0738 88044.3 45
239.081 1935558.2 999
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