ACCESSION: MSBNK-LCSB-LU053004
RECORD_TITLE: 1,4-Diaminoanthraquinone; 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 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 8381
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8379
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.073 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3302465.59375
MS$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$SPLASH: splash10-000i-0590000000-dcac40ded7dd2467f238
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.21
72.0444 C3H6NO+ 1 72.0444 0.4
79.0291 C4H3N2+ 1 79.0291 -0.14
80.0495 C5H6N+ 1 80.0495 0.84
91.0543 C7H7+ 1 91.0542 0.6
92.0495 C6H6N+ 1 92.0495 0.65
93.0576 C6H7N+ 1 93.0573 3.04
95.0494 C6H7O+ 1 95.0491 2.27
105.0336 C7H5O+ 1 105.0335 1.24
105.0448 C6H5N2+ 1 105.0447 1.06
110.06 C6H8NO+ 1 110.06 -0.35
115.0543 C9H7+ 1 115.0542 0.98
118.0653 C8H8N+ 1 118.0651 1.73
129.0702 C10H9+ 1 129.0699 2.22
130.029 C8H4NO+ 1 130.0287 1.72
130.0655 C9H8N+ 1 130.0651 2.71
133.0396 C7H5N2O+ 1 133.0396 0.05
133.0651 C9H9O+ 1 133.0648 1.96
135.0556 C7H7N2O+ 1 135.0553 2.12
139.0544 C11H7+ 1 139.0542 0.93
141.07 C11H9+ 1 141.0699 0.63
142.0654 C10H8N+ 1 142.0651 1.74
144.0084 C8H2NO2+ 1 144.008 2.5
154.0654 C11H8N+ 1 154.0651 1.62
155.0617 C10H7N2+ 1 155.0604 8.63
156.0812 C11H10N+ 1 156.0808 2.61
157.0649 C11H9O+ 1 157.0648 0.91
161.0348 C8H5N2O2+ 1 161.0346 1.53
161.0598 C10H9O2+ 1 161.0597 0.55
166.0653 C12H8N+ 1 166.0651 1.07
167.0495 C12H7O+ 1 167.0491 1.85
167.0732 C12H9N+ 1 167.073 1.54
168.081 C12H10N+ 1 168.0808 1.55
169.0649 C12H9O+ 1 169.0648 0.78
170.0603 C11H8NO+ 1 170.06 1.26
182.0602 C12H8NO+ 1 182.06 0.85
182.0848 C12H10N2+ 1 182.0838 5.43
183.0924 C12H11N2+ 1 183.0917 3.92
184.076 C12H10NO+ 1 184.0757 1.79
185.0597 C12H9O2+ 1 185.0597 -0.06
192.0684 C13H8N2+ 1 192.0682 1.28
193.0763 C13H9N2+ 1 193.076 1.62
194.0604 C13H8NO+ 1 194.06 1.82
195.0678 C13H9NO+ 1 195.0679 -0.12
195.0921 C13H11N2+ 1 195.0917 2.35
196.076 C13H10NO+ 1 196.0757 1.46
198.0553 C12H8NO2+ 1 198.055 1.61
199.0631 C12H9NO2+ 1 199.0628 1.86
210.0556 C13H8NO2+ 1 210.055 3.12
210.0792 C13H10N2O+ 1 210.0788 2.01
211.087 C13H11N2O+ 1 211.0866 1.95
212.0709 C13H10NO2+ 1 212.0706 1.35
221.0712 C14H9N2O+ 1 221.0709 1.16
222.0552 C14H8NO2+ 1 222.055 1.13
223.0631 C14H9NO2+ 1 223.0628 1.36
224.0588 C13H8N2O2+ 1 224.058 3.23
237.0667 C14H9N2O2+ 1 237.0659 3.76
238.074 C14H10N2O2+ 1 238.0737 1.4
239.0815 C14H11N2O2+ 1 239.0815 -0.18
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
65.0386 8995.3 17
72.0444 19623.2 37
79.0291 1960.8 3
80.0495 4610.4 8
91.0543 3143.9 6
92.0495 21143.7 40
93.0576 2895.8 5
95.0494 5833.3 11
105.0336 114992.3 221
105.0448 12451.9 24
110.06 8848.5 17
115.0543 3200.7 6
118.0653 1808.9 3
129.0702 2280.6 4
130.029 22310.2 43
130.0655 1900.5 3
133.0396 2290.9 4
133.0651 3478.9 6
135.0556 8222.8 15
139.0544 9777.6 18
141.07 3369.9 6
142.0654 3019.3 5
144.0084 7115.8 13
154.0654 3371.7 6
155.0617 1894.1 3
156.0812 5898.8 11
157.0649 4780.3 9
161.0348 36408.2 70
161.0598 10692.8 20
166.0653 92321.2 178
167.0495 14955.4 28
167.0732 13704.9 26
168.081 6320 12
169.0649 2373.5 4
170.0603 6927.8 13
182.0602 13774.3 26
182.0848 13712.2 26
183.0924 11983.6 23
184.076 25080.1 48
185.0597 6560.9 12
192.0684 33122.5 63
193.0763 98829.7 190
194.0604 63623.1 122
195.0678 8551.6 16
195.0921 3311.1 6
196.076 5344 10
198.0553 5772.6 11
199.0631 9287.5 17
210.0556 11586.2 22
210.0792 31612.4 61
211.087 81345.2 157
212.0709 58934.9 113
221.0712 146763.4 283
222.0552 51694.2 99
223.0631 58105.3 112
224.0588 6056.9 11
237.0667 3489.3 6
238.074 178351.2 344
239.0815 517549.8 999
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