ACCESSION: MSBNK-LCSB-LU077306
RECORD_TITLE: 1-Amino-2-methylanthraquinone; 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 773
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9597
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9594
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 1-Amino-2-methylanthraquinone
CH$NAME: 1-amino-2-methylanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11NO2
CH$EXACT_MASS: 237.0790
CH$SMILES: CC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1N
CH$IUPAC: InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3
CH$LINK: CAS
82-28-0
CH$LINK: CHEBI
82382
CH$LINK: KEGG
C19320
CH$LINK: PUBCHEM
CID:6702
CH$LINK: INCHIKEY
ZLCUIOWQYBYEBG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6447
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.494 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1413626.4375
MS$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$SPLASH: splash10-014i-0900000000-21934bbc1a89dced4f7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.62
65.0385 C5H5+ 1 65.0386 -1.14
72.0444 C3H6NO+ 1 72.0444 0.23
77.0386 C6H5+ 1 77.0386 0.66
79.0543 C6H7+ 1 79.0542 0.41
91.0543 C7H7+ 1 91.0542 0.89
95.0492 C6H7O+ 1 95.0491 0.85
104.0496 C7H6N+ 1 104.0495 0.94
105.0336 C7H5O+ 1 105.0335 0.8
106.0652 C7H8N+ 1 106.0651 0.85
115.0543 C9H7+ 1 115.0542 0.98
124.0758 C7H10NO+ 1 124.0757 0.6
128.0621 C10H8+ 1 128.0621 0.46
130.0289 C8H4NO+ 1 130.0287 1.29
133.0285 C8H5O2+ 1 133.0284 0.47
134.0601 C8H8NO+ 1 134.06 0.68
139.0544 C11H7+ 1 139.0542 0.98
141.0699 C11H9+ 1 141.0699 0.34
152.0621 C12H8+ 1 152.0621 0.45
153.0701 C12H9+ 1 153.0699 1.46
155.0857 C12H11+ 1 155.0855 1.27
160.0394 C9H6NO2+ 1 160.0393 0.29
165.07 C13H9+ 1 165.0699 0.89
166.0653 C12H8N+ 1 166.0651 0.92
166.0781 C13H10+ 1 166.0777 2.46
167.0731 C12H9N+ 1 167.073 0.75
168.057 C12H8O+ 1 168.057 0.43
169.0649 C12H9O+ 1 169.0648 0.53
177.0571 C13H7N+ 1 177.0573 -1.05
180.0809 C13H10N+ 1 180.0808 0.45
181.0649 C13H9O+ 1 181.0648 0.58
181.0888 C13H11N+ 1 181.0886 0.88
182.0607 C12H8NO+ 1 182.06 3.46
182.0969 C13H12N+ 1 182.0964 2.49
183.0807 C13H11O+ 1 183.0804 1.43
190.0652 C14H8N+ 1 190.0651 0.43
191.0731 C14H9N+ 1 191.073 1
192.0809 C14H10N+ 1 192.0808 0.54
193.0651 C14H9O+ 1 193.0648 1.85
193.0889 C14H11N+ 1 193.0886 1.35
194.0602 C13H8NO+ 1 194.06 1.02
194.0719 C14H10O+ 1 194.0726 -3.79
195.068 C13H9NO+ 1 195.0679 0.88
208.0759 C14H10NO+ 1 208.0757 1.01
209.0836 C14H11NO+ 1 209.0835 0.59
210.0912 C14H12NO+ 1 210.0913 -0.48
211.0762 C14H11O2+ 1 211.0754 3.77
220.0759 C15H10NO+ 1 220.0757 0.96
221.0598 C15H9O2+ 1 221.0597 0.45
222.0551 C14H8NO2+ 1 222.055 0.49
223.063 C14H9NO2+ 1 223.0628 0.99
236.0711 C15H10NO2+ 1 236.0706 2.02
238.0863 C15H12NO2+ 1 238.0863 0.33
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0387 13300.8 48
65.0385 7167.8 26
72.0444 2823.3 10
77.0386 4268.5 15
79.0543 25727.9 94
91.0543 18517.3 67
95.0492 40525.1 148
104.0496 14672.4 53
105.0336 47588.7 174
106.0652 50954.6 186
115.0543 20375.6 74
124.0758 8130.2 29
128.0621 6854.8 25
130.0289 4555.4 16
133.0285 3556.9 13
134.0601 76532.8 280
139.0544 12417 45
141.0699 10085.8 36
152.0621 22908.9 83
153.0701 14451.3 52
155.0857 4855.2 17
160.0394 6322.5 23
165.07 272708.4 999
166.0653 36575.1 133
166.0781 6532 23
167.0731 267804.4 981
168.057 37360.7 136
169.0649 2737.1 10
177.0571 9167.7 33
180.0809 70278.3 257
181.0649 3057.9 11
181.0888 19305.7 70
182.0607 2141.2 7
182.0969 2722.9 9
183.0807 1862.8 6
190.0652 15017.9 55
191.0731 10182.3 37
192.0809 7047.4 25
193.0651 19005.6 69
193.0889 7324.6 26
194.0602 11767.4 43
194.0719 4090.5 14
195.068 141374.3 517
208.0759 9193.7 33
209.0836 7176.7 26
210.0912 2352.6 8
211.0762 2221.1 8
220.0759 3125.3 11
221.0598 2715.8 9
222.0551 17047.7 62
223.063 39011.1 142
236.0711 4041.6 14
238.0863 4939.3 18
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