ACCESSION: MSBNK-LCSB-LU053005
RECORD_TITLE: 1,4-Diaminoanthraquinone; 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 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 8355
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8351
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.073 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3154077.5
MS$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$SPLASH: splash10-00ku-0940000000-c2810eee6d82c4a7446c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.37
72.0444 C3H6NO+ 1 72.0444 -0.03
79.0291 C4H3N2+ 1 79.0291 0.54
80.0495 C5H6N+ 1 80.0495 0.08
91.0542 C7H7+ 1 91.0542 0.02
92.0495 C6H6N+ 1 92.0495 0.32
93.0574 C6H7N+ 1 93.0573 0.99
95.0492 C6H7O+ 1 95.0491 0.34
105.0336 C7H5O+ 1 105.0335 0.8
105.0447 C6H5N2+ 1 105.0447 -0.17
110.0601 C6H8NO+ 1 110.06 0.9
115.0543 C9H7+ 1 115.0542 0.71
118.065 C8H8N+ 1 118.0651 -1.24
129.0699 C10H9+ 1 129.0699 0.09
130.0289 C8H4NO+ 1 130.0287 1.13
130.0653 C9H8N+ 1 130.0651 1.42
133.0397 C7H5N2O+ 1 133.0396 0.16
133.0647 C9H9O+ 1 133.0648 -0.8
135.0554 C7H7N2O+ 1 135.0553 0.77
139.0543 C11H7+ 1 139.0542 0.27
141.0697 C11H9+ 1 141.0699 -0.99
142.0653 C10H8N+ 1 142.0651 1.31
144.0081 C8H2NO2+ 1 144.008 0.91
154.0654 C11H8N+ 1 154.0651 2.01
155.0612 C10H7N2+ 1 155.0604 5.48
156.0811 C11H10N+ 1 156.0808 2.03
157.0648 C11H9O+ 1 157.0648 0.23
161.0346 C8H5N2O2+ 1 161.0346 0.49
161.0598 C10H9O2+ 1 161.0597 0.45
166.0653 C12H8N+ 1 166.0651 0.8
167.0492 C12H7O+ 1 167.0491 0.57
167.0731 C12H9N+ 1 167.073 0.63
168.0811 C12H10N+ 1 168.0808 1.73
169.0648 C12H9O+ 1 169.0648 0.24
170.0602 C11H8NO+ 1 170.06 0.72
182.0601 C12H8NO+ 1 182.06 0.52
182.0847 C12H10N2+ 1 182.0838 4.84
183.0915 C12H11N2+ 1 183.0917 -0.83
184.0761 C12H10NO+ 1 184.0757 2.04
185.0603 C12H9O2+ 1 185.0597 3.15
192.0683 C13H8N2+ 1 192.0682 0.57
193.0762 C13H9N2+ 1 193.076 0.9
194.0603 C13H8NO+ 1 194.06 1.11
195.0679 C13H9NO+ 1 195.0679 0.11
195.0917 C13H11N2+ 1 195.0917 0.32
196.0762 C13H10NO+ 1 196.0757 2.39
198.0552 C12H8NO2+ 1 198.055 1.22
199.063 C12H9NO2+ 1 199.0628 0.86
210.0556 C13H8NO2+ 1 210.055 3.12
210.0791 C13H10N2O+ 1 210.0788 1.79
211.0869 C13H11N2O+ 1 211.0866 1.52
212.0708 C13H10NO2+ 1 212.0706 1.06
221.0711 C14H9N2O+ 1 221.0709 0.67
222.0552 C14H8NO2+ 1 222.055 0.93
223.0629 C14H9NO2+ 1 223.0628 0.4
224.0582 C13H8N2O2+ 1 224.058 0.92
237.0659 C14H9N2O2+ 1 237.0659 0.35
238.0738 C14H10N2O2+ 1 238.0737 0.37
239.0811 C14H11N2O2+ 1 239.0815 -1.65
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
65.0386 37481 112
72.0444 15602 46
79.0291 6064 18
80.0495 13922.1 41
91.0542 8549.3 25
92.0495 26707.2 79
93.0574 5058 15
95.0492 29256.4 87
105.0336 137694.2 412
105.0447 38163.6 114
110.0601 7064.9 21
115.0543 23145.4 69
118.065 2344.7 7
129.0699 17149.3 51
130.0289 24472.9 73
130.0653 2179.5 6
133.0397 2663.3 7
133.0647 2611.5 7
135.0554 19872.8 59
139.0543 93948.1 281
141.0697 10622.7 31
142.0653 5169.2 15
144.0081 14250 42
154.0654 13883 41
155.0612 3427.1 10
156.0811 26484.3 79
157.0648 14610.2 43
161.0346 23017.1 68
161.0598 11798.5 35
166.0653 333842.7 999
167.0492 47447.7 141
167.0731 69310.3 207
168.0811 6544.2 19
169.0648 7830 23
170.0602 18825.9 56
182.0601 30291.9 90
182.0847 46634.5 139
183.0915 6754.3 20
184.0761 50785.5 151
185.0603 11369.7 34
192.0683 132350 396
193.0762 139974.4 418
194.0603 80361 240
195.0679 35068.1 104
195.0917 2414.3 7
196.0762 3567.9 10
198.0552 6915 20
199.063 8201.2 24
210.0556 14611.9 43
210.0791 68573.5 205
211.0869 52977.8 158
212.0708 45959 137
221.0711 74031.1 221
222.0552 48102.5 143
223.0629 54987.9 164
224.0582 4618 13
237.0659 15755 47
238.0738 226908.1 679
239.0811 102550.1 306
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