ACCESSION: MSBNK-LCSB-LU077305
RECORD_TITLE: 1-Amino-2-methylanthraquinone; 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 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 9622
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9620
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.494 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1179482.125
MS$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$SPLASH: splash10-014i-0920000000-50858ed0b405564b1723
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.54
65.0386 C5H5+ 1 65.0386 0.85
72.0443 C3H6NO+ 1 72.0444 -1.04
77.0387 C6H5+ 1 77.0386 1.75
79.0543 C6H7+ 1 79.0542 1.09
91.0543 C7H7+ 1 91.0542 0.89
95.0491 C6H7O+ 1 95.0491 -0.12
104.0495 C7H6N+ 1 104.0495 0.58
105.0336 C7H5O+ 1 105.0335 0.73
106.0652 C7H8N+ 1 106.0651 0.49
115.0544 C9H7+ 1 115.0542 1.51
124.0761 C7H10NO+ 1 124.0757 3
128.0621 C10H8+ 1 128.0621 0.1
130.029 C8H4NO+ 1 130.0287 1.65
132.0448 C8H6NO+ 1 132.0444 2.83
133.0286 C8H5O2+ 1 133.0284 1.73
134.0601 C8H8NO+ 1 134.06 0.33
139.0544 C11H7+ 1 139.0542 1.2
141.0701 C11H9+ 1 141.0699 1.85
152.062 C12H8+ 1 152.0621 -0.66
153.0701 C12H9+ 1 153.0699 1.76
155.0858 C12H11+ 1 155.0855 2.06
160.0394 C9H6NO2+ 1 160.0393 0.77
165.07 C13H9+ 1 165.0699 0.98
166.0656 C12H8N+ 1 166.0651 3.03
166.078 C13H10+ 1 166.0777 2
167.0731 C12H9N+ 1 167.073 0.84
168.0569 C12H8O+ 1 168.057 -0.48
169.0643 C12H9O+ 1 169.0648 -2.99
177.0576 C13H7N+ 1 177.0573 1.71
180.0808 C13H10N+ 1 180.0808 0.28
181.065 C13H9O+ 1 181.0648 1
181.0889 C13H11N+ 1 181.0886 1.73
182.0598 C12H8NO+ 1 182.06 -1.41
182.097 C13H12N+ 1 182.0964 3.32
183.0806 C13H11O+ 1 183.0804 0.93
190.0654 C14H8N+ 1 190.0651 1.47
191.0731 C14H9N+ 1 191.073 0.6
192.0807 C14H10N+ 1 192.0808 -0.25
193.0651 C14H9O+ 1 193.0648 1.62
193.0882 C14H11N+ 1 193.0886 -1.97
194.0603 C13H8NO+ 1 194.06 1.41
194.0731 C14H10O+ 1 194.0726 2.26
195.068 C13H9NO+ 1 195.0679 0.88
197.0599 C13H9O2+ 1 197.0597 0.94
198.0687 C13H10O2+ 1 198.0675 5.73
208.0758 C14H10NO+ 1 208.0757 0.72
209.0836 C14H11NO+ 1 209.0835 0.52
210.0914 C14H12NO+ 1 210.0913 0.39
211.0758 C14H11O2+ 1 211.0754 2.25
220.0762 C15H10NO+ 1 220.0757 2.41
221.0601 C15H9O2+ 1 221.0597 1.9
222.0551 C14H8NO2+ 1 222.055 0.56
223.0629 C14H9NO2+ 1 223.0628 0.58
236.0711 C15H10NO2+ 1 236.0706 2.22
238.0863 C15H12NO2+ 1 238.0863 0.33
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0387 6078.5 31
65.0386 6477.1 33
72.0443 3828.9 19
77.0387 1921.4 9
79.0543 4914.3 25
91.0543 17686.1 91
95.0491 13496.3 69
104.0495 10364.6 53
105.0336 59889.3 310
106.0652 19920.6 103
115.0544 7782.8 40
124.0761 5274 27
128.0621 2461.6 12
130.029 10857.6 56
132.0448 2771.7 14
133.0286 4646.1 24
134.0601 60775.9 315
139.0544 2026.6 10
141.0701 7677.1 39
152.062 11856.7 61
153.0701 5756.2 29
155.0858 9408.2 48
160.0394 17163.1 88
165.07 192743.9 999
166.0656 4199.7 21
166.078 5162.3 26
167.0731 156930.1 813
168.0569 10070.8 52
169.0643 1756.3 9
177.0576 6211.9 32
180.0808 33980.7 176
181.065 2832.3 14
181.0889 20595.2 106
182.0598 1750.6 9
182.097 7023 36
183.0806 3072 15
190.0654 10719.3 55
191.0731 10087.4 52
192.0807 13950.7 72
193.0651 33552.2 173
193.0882 12515.7 64
194.0603 6177.6 32
194.0731 4730.6 24
195.068 133676.7 692
197.0599 1985.1 10
198.0687 1964.8 10
208.0758 5421.8 28
209.0836 13300.9 68
210.0914 17203.8 89
211.0758 5198.4 26
220.0762 9925.3 51
221.0601 8376.6 43
222.0551 14544.5 75
223.0629 106734.4 553
236.0711 4656.4 24
238.0863 48638.8 252
//
