ACCESSION: MSBNK-LCSB-LU077304
RECORD_TITLE: 1-Amino-2-methylanthraquinone; 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 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 9607
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 1506351.5
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$SPLASH: splash10-0079-0890000000-dba8cdde2b43769ed985
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.42
  91.0543 C7H7+ 1 91.0542 0.39
  95.0493 C6H7O+ 1 95.0491 1.41
  104.0496 C7H6N+ 1 104.0495 0.72
  105.0336 C7H5O+ 1 105.0335 0.59
  115.0543 C9H7+ 1 115.0542 0.78
  130.0289 C8H4NO+ 1 130.0287 0.94
  132.0441 C8H6NO+ 1 132.0444 -1.91
  133.0285 C8H5O2+ 1 133.0284 0.58
  134.06 C8H8NO+ 1 134.06 -0.23
  141.0699 C11H9+ 1 141.0699 0.23
  152.0619 C12H8+ 1 152.0621 -1.06
  153.0697 C12H9+ 1 153.0699 -1.03
  155.0853 C12H11+ 1 155.0855 -1.58
  160.0394 C9H6NO2+ 1 160.0393 0.48
  165.07 C13H9+ 1 165.0699 0.8
  166.0778 C13H10+ 1 166.0777 0.81
  167.073 C12H9N+ 1 167.073 0.47
  180.0808 C13H10N+ 1 180.0808 -0.14
  181.0887 C13H11N+ 1 181.0886 0.55
  182.0968 C13H12N+ 1 182.0964 2.23
  183.0808 C13H11O+ 1 183.0804 2.18
  190.0655 C14H8N+ 1 190.0651 1.71
  191.073 C14H9N+ 1 191.073 0.36
  192.0808 C14H10N+ 1 192.0808 -0.01
  193.065 C14H9O+ 1 193.0648 0.91
  193.0885 C14H11N+ 1 193.0886 -0.7
  194.0598 C13H8NO+ 1 194.06 -1.26
  194.0728 C14H10O+ 1 194.0726 1.08
  194.0963 C14H12N+ 1 194.0964 -0.68
  195.068 C13H9NO+ 1 195.0679 0.57
  198.0674 C13H10O2+ 1 198.0675 -0.58
  208.0759 C14H10NO+ 1 208.0757 1.23
  209.0834 C14H11NO+ 1 209.0835 -0.36
  210.0915 C14H12NO+ 1 210.0913 0.68
  211.0754 C14H11O2+ 1 211.0754 0.15
  220.0759 C15H10NO+ 1 220.0757 0.75
  221.0599 C15H9O2+ 1 221.0597 0.66
  222.055 C14H8NO2+ 1 222.055 0.21
  223.0629 C14H9NO2+ 1 223.0628 0.44
  236.0707 C15H10NO2+ 1 236.0706 0.47
  238.0863 C15H12NO2+ 1 238.0863 0.39
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  72.0442 2257.5 6
  91.0543 24981.2 66
  95.0493 4754 12
  104.0496 6491.7 17
  105.0336 83096.7 221
  115.0543 3908.6 10
  130.0289 18270.9 48
  132.0441 4975.8 13
  133.0285 6881.7 18
  134.06 34863.9 92
  141.0699 2903.7 7
  152.0619 6240.1 16
  153.0697 2479.1 6
  155.0853 9150.7 24
  160.0394 42790.9 113
  165.07 117507.7 312
  166.0778 3999 10
  167.073 64700.4 172
  180.0808 13056.8 34
  181.0887 15500.2 41
  182.0968 14613.8 38
  183.0808 5722.8 15
  190.0655 5480.3 14
  191.073 10341.5 27
  192.0808 26844.7 71
  193.065 64165.7 170
  193.0885 14512.4 38
  194.0598 2778.8 7
  194.0728 5833.5 15
  194.0963 2263.8 6
  195.068 85268.6 226
  198.0674 3880.9 10
  208.0759 6762.5 17
  209.0834 20891.5 55
  210.0915 38332 101
  211.0754 15882.5 42
  220.0759 33483.7 89
  221.0599 14963.9 39
  222.055 6028.7 16
  223.0629 213704.6 568
  236.0707 14073.7 37
  238.0863 375578.2 999
//