ACCESSION: MSBNK-LCSB-LU063306
RECORD_TITLE: 2-Aminoanthraquinone; LC-ESI-QFT; MS2; CE: 90; 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 633
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 7954
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7950
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Aminoanthraquinone
CH$NAME: 2-aminoanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H9NO2
CH$EXACT_MASS: 223.0633
CH$SMILES: NC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1
CH$IUPAC: InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
CH$LINK: CAS
117-79-3
CH$LINK: CHEBI
34258
CH$LINK: KEGG
C14444
CH$LINK: PUBCHEM
CID:8341
CH$LINK: INCHIKEY
XOGPDSATLSAZEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8038
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 15.327 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2295649.65625
MS$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$SPLASH: splash10-014i-0900000000-f6dd40a896257dc8a0c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.43
55.0178 C3H3O+ 1 55.0178 -0.17
65.0385 C5H5+ 1 65.0386 -0.84
68.9971 C3HO2+ 1 68.9971 -0.53
75.0229 C6H3+ 1 75.0229 0.31
77.0384 C6H5+ 1 77.0386 -1.72
79.0178 C5H3O+ 1 79.0178 -0.77
79.0542 C6H7+ 1 79.0542 0.18
91.0543 C7H7+ 1 91.0542 0.85
94.0414 C6H6O+ 1 94.0413 0.74
95.0491 C6H7O+ 1 95.0491 0.02
103.0541 C8H7+ 1 103.0542 -0.97
115.0542 C9H7+ 1 115.0542 0.05
116.0494 C8H6N+ 1 116.0495 -0.88
127.0542 C10H7+ 1 127.0542 -0.56
128.0494 C9H6N+ 1 128.0495 -0.27
128.062 C10H8+ 1 128.0621 -0.05
129.07 C10H9+ 1 129.0699 0.8
130.0399 C9H6O+ 1 130.0413 -10.62
130.0651 C9H8N+ 1 130.0651 0.01
139.054 C11H7+ 1 139.0542 -1.38
140.0496 C10H6N+ 1 140.0495 0.63
140.062 C11H8+ 1 140.0621 -0.48
141.0699 C11H9+ 1 141.0699 -0.13
142.0652 C10H8N+ 1 142.0651 0.23
144.0445 C9H6NO+ 1 144.0444 0.43
144.0571 C10H8O+ 1 144.057 1.05
145.0646 C10H9O+ 1 145.0648 -1.04
146.0602 C9H8NO+ 1 146.06 1.19
150.0465 C12H6+ 1 150.0464 0.44
151.0542 C12H7+ 1 151.0542 -0.05
152.062 C12H8+ 1 152.0621 -0.03
153.0573 C11H7N+ 1 153.0573 -0.09
153.0697 C12H9+ 1 153.0699 -1.11
154.0651 C11H8N+ 1 154.0651 -0.17
155.0492 C11H7O+ 1 155.0491 0.68
155.0728 C11H9N+ 1 155.073 -1.03
156.0445 C10H6NO+ 1 156.0444 0.62
166.0652 C12H8N+ 1 166.0651 0.43
167.073 C12H9N+ 1 167.073 0.26
168.0572 C12H8O+ 1 168.057 1.13
168.0808 C12H10N+ 1 168.0808 -0.08
169.0648 C12H9O+ 1 169.0648 -0.03
170.06 C11H8NO+ 1 170.06 -0.26
171.0688 C11H9NO+ 1 171.0679 5.37
177.0573 C13H7N+ 1 177.0573 -0.03
178.0652 C13H8N+ 1 178.0651 0.24
179.0728 C13H9N+ 1 179.073 -0.94
180.0562 C13H8O+ 1 180.057 -4.44
180.0807 C13H10N+ 1 180.0808 -0.58
181.0647 C13H9O+ 1 181.0648 -0.61
183.0683 C12H9NO+ 1 183.0679 2.53
184.052 C12H8O2+ 1 184.0519 0.74
184.0759 C12H10NO+ 1 184.0757 1.21
194.0602 C13H8NO+ 1 194.06 0.72
195.068 C13H9NO+ 1 195.0679 0.74
196.0757 C13H10NO+ 1 196.0757 0.29
197.0598 C13H9O2+ 1 197.0597 0.26
199.063 C12H9NO2+ 1 199.0628 0.86
206.0601 C14H8NO+ 1 206.06 0.22
207.0679 C14H9NO+ 1 207.0679 0.17
211.063 C13H9NO2+ 1 211.0628 0.97
222.0551 C14H8NO2+ 1 222.055 0.65
223.0628 C14H9NO2+ 1 223.0628 0.13
224.0705 C14H10NO2+ 1 224.0706 -0.39
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0386 8337.3 6
55.0178 20387.4 16
65.0385 33799.1 27
68.9971 68752.1 56
75.0229 4052.3 3
77.0384 7758.7 6
79.0178 15106.2 12
79.0542 2767.5 2
91.0543 25941.5 21
94.0414 5780.8 4
95.0491 21398.3 17
103.0541 9084.3 7
115.0542 397556.4 323
116.0494 18456.2 15
127.0542 23902 19
128.0494 17150.8 13
128.062 35729.8 29
129.07 6684.8 5
130.0399 2808.9 2
130.0651 38557 31
139.054 24682.5 20
140.0496 19158.2 15
140.062 26380.7 21
141.0699 486106.6 396
142.0652 30006.6 24
144.0445 18260.8 14
144.0571 13509.9 11
145.0646 22326.2 18
146.0602 5814.2 4
150.0465 28333.1 23
151.0542 50299.9 40
152.062 108705.4 88
153.0573 84836.2 69
153.0697 7526.8 6
154.0651 75951.3 61
155.0492 20687.9 16
155.0728 28431 23
156.0445 5568.6 4
166.0652 81338.3 66
167.073 1226274.9 999
168.0572 73867 60
168.0808 255579.6 208
169.0648 571383.9 465
170.06 38516.1 31
171.0688 2442.5 1
177.0573 216709.4 176
178.0652 96512.9 78
179.0728 18790.3 15
180.0562 18213.2 14
180.0807 3062.4 2
181.0647 4835.8 3
183.0683 1924.3 1
184.052 10389.2 8
184.0759 4219.7 3
194.0602 23332 19
195.068 34060.4 27
196.0757 193938.8 157
197.0598 79490.7 64
199.063 2704.8 2
206.0601 5418.8 4
207.0679 23499.2 19
211.063 7673.8 6
222.0551 6889.4 5
223.0628 40833.1 33
224.0705 4717.3 3
//
