ACCESSION: MSBNK-LCSB-LU042506
RECORD_TITLE: 2,7-Acetylaminofluorene; 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 425
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7611
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7609
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2,7-Acetylaminofluorene
CH$NAME: 2,7-Diacetamidofluorene
CH$NAME: N-(7-acetamido-9H-fluoren-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16N2O2
CH$EXACT_MASS: 280.1212
CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC(NC(C)=O)=C3)=C1
CH$IUPAC: InChI=1S/C17H16N2O2/c1-10(20)18-14-3-5-16-12(8-14)7-13-9-15(19-11(2)21)4-6-17(13)16/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H,19,21)
CH$LINK: CAS
304-28-9
CH$LINK: PUBCHEM
CID:9352
CH$LINK: INCHIKEY
XBZBRCVCSVLJJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8986
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 14.586 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 281.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11566416.15625
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: splash10-001i-0900000000-911cdaadf532fc273f09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1
55.0178 C3H3O+ 1 55.0178 -0.98
80.0494 C5H6N+ 1 80.0495 -0.64
128.062 C10H8+ 1 128.0621 -0.54
129.0699 C10H9+ 1 129.0699 -0.04
130.0652 C9H8N+ 1 130.0651 0.24
131.0494 C9H7O+ 1 131.0491 1.82
131.0729 C9H9N+ 1 131.073 -0.44
132.0683 C8H8N2+ 1 132.0682 0.77
139.0542 C11H7+ 1 139.0542 -0.17
143.0731 C10H9N+ 1 143.073 1
143.0856 C11H11+ 1 143.0855 0.66
144.0808 C10H10N+ 1 144.0808 -0.16
151.0545 C12H7+ 1 151.0542 1.76
152.0621 C12H8+ 1 152.0621 0.26
153.0699 C12H9+ 1 153.0699 -0.02
154.0651 C11H8N+ 1 154.0651 -0.28
154.0772 C12H10+ 1 154.0777 -3.47
155.0605 C10H7N2+ 1 155.0604 1.04
155.0731 C11H9N+ 1 155.073 0.72
156.0808 C11H10N+ 1 156.0808 0.15
157.0649 C11H9O+ 1 157.0648 0.89
157.0885 C11H11N+ 1 157.0886 -0.41
163.0542 C13H7+ 1 163.0542 -0.23
165.0701 C13H9+ 1 165.0699 1.11
167.0491 C12H7O+ 1 167.0491 -0.46
167.0731 C12H9N+ 1 167.073 0.6
168.0808 C12H10N+ 1 168.0808 0.07
169.0648 C12H9O+ 1 169.0648 0.21
169.0761 C11H9N2+ 1 169.076 0.19
169.0885 C12H11N+ 1 169.0886 -0.63
170.0965 C12H12N+ 1 170.0964 0.19
171.0805 C12H11O+ 1 171.0804 0.15
177.0698 C14H9+ 1 177.0699 -0.33
178.0651 C13H8N+ 1 178.0651 -0.38
179.0604 C12H7N2+ 1 179.0604 -0.08
179.0731 C13H9N+ 1 179.073 0.75
180.0808 C13H10N+ 1 180.0808 0.09
181.0649 C13H9O+ 1 181.0648 0.73
181.0885 C13H11N+ 1 181.0886 -0.65
182.0734 C13H10O+ 1 182.0726 4.51
182.0838 C12H10N2+ 1 182.0838 -0.45
183.0679 C12H9NO+ 1 183.0679 -0.06
184.0757 C12H10NO+ 1 184.0757 -0.04
193.0885 C14H11N+ 1 193.0886 -0.37
194.0967 C14H12N+ 1 194.0964 1.54
195.0917 C13H11N2+ 1 195.0917 0.32
196.0995 C13H12N2+ 1 196.0995 0.19
197.1073 C13H13N2+ 1 197.1073 -0.09
198.0914 C13H12NO+ 1 198.0913 0.12
211.0626 C13H9NO2+ 1 211.0628 -1.06
212.0703 C13H10NO2+ 1 212.0706 -1.39
221.1072 C15H13N2+ 1 221.1073 -0.56
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
54.0339 21836 5
55.0178 4218.4 1
80.0494 21242.9 5
128.062 18395.5 4
129.0699 22087.1 5
130.0652 129424.6 31
131.0494 6081.8 1
131.0729 21912.1 5
132.0683 6890.5 1
139.0542 6166 1
143.0731 19798.7 4
143.0856 9780.2 2
144.0808 40389 9
151.0545 5598.9 1
152.0621 373621.8 89
153.0699 653884.9 157
154.0651 56769.7 13
154.0772 4435.3 1
155.0605 23115.9 5
155.0731 21455.2 5
156.0808 143256.6 34
157.0649 6509.9 1
157.0885 16323.1 3
163.0542 143256.9 34
165.0701 42100.4 10
167.0491 37805.3 9
167.0731 40353.6 9
168.0808 168382.8 40
169.0648 44360.9 10
169.0761 4695.4 1
169.0885 28309.7 6
170.0965 76348.2 18
171.0805 4236.4 1
177.0698 5266.6 1
178.0651 31184.1 7
179.0604 14350.1 3
179.0731 53759.1 12
180.0808 4151012 999
181.0649 99886.7 24
181.0885 1651905.4 397
182.0734 21286.1 5
182.0838 345406.1 83
183.0679 39878.9 9
184.0757 177233 42
193.0885 13814.6 3
194.0967 11055.3 2
195.0917 732175 176
196.0995 898134.9 216
197.1073 355854.1 85
198.0914 35582.9 8
211.0626 21314.9 5
212.0703 15659 3
221.1072 4551.7 1
//
