ACCESSION: MSBNK-LCSB-LU042503
RECORD_TITLE: 2,7-Acetylaminofluorene; 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 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 7671
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7669
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 10848303
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: splash10-000b-0790000000-6283e399d135c7d0124c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
153.0693 C12H9+ 1 153.0699 -3.91
156.0809 C11H10N+ 1 156.0808 0.54
157.0653 C11H9O+ 1 157.0648 3.32
167.0491 C12H7O+ 1 167.0491 -0.1
168.0807 C12H10N+ 1 168.0808 -0.2
170.0964 C12H12N+ 1 170.0964 -0.25
171.0802 C12H11O+ 1 171.0804 -1.36
180.0808 C13H10N+ 1 180.0808 0.17
181.0649 C13H9O+ 1 181.0648 0.39
181.0886 C13H11N+ 1 181.0886 0.19
182.0731 C13H10O+ 1 182.0726 2.5
182.0839 C12H10N2+ 1 182.0838 0.48
183.0679 C12H9NO+ 1 183.0679 0.36
184.0759 C12H10NO+ 1 184.0757 0.87
185.06 C12H9O2+ 1 185.0597 1.66
194.0967 C14H12N+ 1 194.0964 1.31
195.0915 C13H11N2+ 1 195.0917 -1.01
196.0998 C13H12N2+ 1 196.0995 1.28
197.1074 C13H13N2+ 1 197.1073 0.52
198.0914 C13H12NO+ 1 198.0913 0.27
199.0757 C13H11O2+ 1 199.0754 1.78
206.084 C14H10N2+ 1 206.0838 0.79
212.0705 C13H10NO2+ 1 212.0706 -0.45
212.1073 C14H14NO+ 1 212.107 1.6
221.1074 C15H13N2+ 1 221.1073 0.4
222.0915 C15H12NO+ 1 222.0913 0.59
223.0989 C15H13NO+ 1 223.0992 -1.31
226.0864 C14H12NO2+ 1 226.0863 0.84
236.1069 C16H14NO+ 1 236.107 -0.3
237.1027 C15H13N2O+ 1 237.1022 1.99
238.1103 C15H14N2O+ 1 238.1101 0.85
239.1179 C15H15N2O+ 1 239.1179 0.1
240.1019 C15H14NO2+ 1 240.1019 0.02
263.1179 C17H15N2O+ 1 263.1179 0.16
281.1286 C17H17N2O2+ 1 281.1285 0.37
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
153.0693 6057.1 1
156.0809 36204.4 9
157.0653 4641.7 1
167.0491 27664.5 7
168.0807 13065.4 3
170.0964 16112.8 4
171.0802 4793.1 1
180.0808 414290.6 110
181.0649 38540.4 10
181.0886 295268.4 78
182.0731 6626.1 1
182.0839 10061.7 2
183.0679 8071.4 2
184.0759 173751.1 46
185.06 8068.8 2
194.0967 28661.4 7
195.0915 27611.1 7
196.0998 273010 73
197.1074 3058501.8 818
198.0914 831910.9 222
199.0757 23715.8 6
206.084 11239.9 3
212.0705 21366 5
212.1073 8901.6 2
221.1074 384202.1 102
222.0915 149994.4 40
223.0989 42343.7 11
226.0864 12190.5 3
236.1069 13834.9 3
237.1027 29317.5 7
238.1103 110643.6 29
239.1179 3734240 999
240.1019 218678 58
263.1179 408675.2 109
281.1286 919936 246
//