ACCESSION: MSBNK-LCSB-LU077303
RECORD_TITLE: 1-Amino-2-methylanthraquinone; 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 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 9606
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9605
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.494 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1433131.875
MS$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$SPLASH: splash10-000i-0190000000-cfff28e2eb5837b0bcf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0442 C3H6NO+ 1 72.0444 -2.84
91.0542 C7H7+ 1 91.0542 -0.45
105.0335 C7H5O+ 1 105.0335 0.15
130.0288 C8H4NO+ 1 130.0287 0.71
132.0443 C8H6NO+ 1 132.0444 -0.52
134.06 C8H8NO+ 1 134.06 -0.12
160.0393 C9H6NO2+ 1 160.0393 -0.09
165.0699 C13H9+ 1 165.0699 0.24
167.0728 C12H9N+ 1 167.073 -0.9
180.0814 C13H10N+ 1 180.0808 3.33
181.0882 C13H11N+ 1 181.0886 -2.32
182.0963 C13H12N+ 1 182.0964 -0.87
192.0808 C14H10N+ 1 192.0808 0.3
193.0649 C14H9O+ 1 193.0648 0.43
193.0891 C14H11N+ 1 193.0886 2.54
194.0966 C14H12N+ 1 194.0964 0.74
195.0681 C13H9NO+ 1 195.0679 1.35
197.0595 C13H9O2+ 1 197.0597 -0.99
209.0829 C14H11NO+ 1 209.0835 -2.84
210.0913 C14H12NO+ 1 210.0913 -0.04
211.075 C14H11O2+ 1 211.0754 -1.65
220.0757 C15H10NO+ 1 220.0757 -0.15
221.0601 C15H9O2+ 1 221.0597 1.62
222.0553 C14H8NO2+ 1 222.055 1.45
223.0628 C14H9NO2+ 1 223.0628 0.1
236.0709 C15H10NO2+ 1 236.0706 1.12
238.0862 C15H12NO2+ 1 238.0863 -0.06
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
72.0442 3275.2 2
91.0542 7431.5 5
105.0335 41333.9 29
130.0288 7903.3 5
132.0443 3397.1 2
134.06 3187.5 2
160.0393 39166.6 27
165.0699 22726.2 16
167.0728 9301.6 6
180.0814 2488.8 1
181.0882 3076.7 2
182.0963 6971.7 4
192.0808 10011.8 7
193.0649 31122.4 22
193.0891 5097.1 3
194.0966 3254.5 2
195.0681 14155.3 10
197.0595 1974.7 1
209.0829 8828.8 6
210.0913 30200.7 21
211.075 9716.6 6
220.0757 32527.9 23
221.0601 9973.1 7
222.0553 2056.7 1
223.0628 100478.2 71
236.0709 9634.1 6
238.0862 1404523.9 999
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