ACCESSION: MSBNK-LCSB-LU042504
RECORD_TITLE: 2,7-Acetylaminofluorene; 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 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 7662
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7660
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 12226009.75
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: splash10-000t-0910000000-af8354611cd2c7bae6de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0493 C5H6N+ 1 80.0495 -1.59
130.065 C9H8N+ 1 130.0651 -0.58
131.0729 C9H9N+ 1 131.073 -0.32
139.0541 C11H7+ 1 139.0542 -1.05
144.0811 C10H10N+ 1 144.0808 2.17
152.0622 C12H8+ 1 152.0621 0.76
153.0698 C12H9+ 1 153.0699 -0.72
154.065 C11H8N+ 1 154.0651 -0.78
156.0808 C11H10N+ 1 156.0808 0.05
157.0646 C11H9O+ 1 157.0648 -1.06
157.0887 C11H11N+ 1 157.0886 0.56
166.0653 C12H8N+ 1 166.0651 1.04
167.0491 C12H7O+ 1 167.0491 -0.19
167.0854 C13H11+ 1 167.0855 -0.88
168.0807 C12H10N+ 1 168.0808 -0.29
170.0964 C12H12N+ 1 170.0964 0.1
171.0802 C12H11O+ 1 171.0804 -1.18
180.0808 C13H10N+ 1 180.0808 -0.08
181.0649 C13H9O+ 1 181.0648 0.73
181.0885 C13H11N+ 1 181.0886 -0.4
182.0727 C13H10O+ 1 182.0726 0.66
182.0837 C12H10N2+ 1 182.0838 -0.87
183.0677 C12H9NO+ 1 183.0679 -0.98
184.0757 C12H10NO+ 1 184.0757 -0.04
185.0605 C12H9O2+ 1 185.0597 4.05
194.0966 C14H12N+ 1 194.0964 0.68
195.0918 C13H11N2+ 1 195.0917 0.4
196.0997 C13H12N2+ 1 196.0995 0.81
197.1073 C13H13N2+ 1 197.1073 -0.17
198.0912 C13H12NO+ 1 198.0913 -0.5
199.0754 C13H11O2+ 1 199.0754 0.32
206.0837 C14H10N2+ 1 206.0838 -0.91
212.0705 C13H10NO2+ 1 212.0706 -0.67
212.1071 C14H14NO+ 1 212.107 0.44
221.1073 C15H13N2+ 1 221.1073 -0.22
222.0913 C15H12NO+ 1 222.0913 -0.03
223.0988 C15H13NO+ 1 223.0992 -1.79
226.0862 C14H12NO2+ 1 226.0863 -0.44
237.1026 C15H13N2O+ 1 237.1022 1.41
238.1101 C15H14N2O+ 1 238.1101 0.21
239.1178 C15H15N2O+ 1 239.1179 -0.28
240.102 C15H14NO2+ 1 240.1019 0.41
263.1178 C17H15N2O+ 1 263.1179 -0.42
281.1285 C17H17N2O2+ 1 281.1285 0.05
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
80.0493 6802.1 1
130.065 34917.2 7
131.0729 7432 1
139.0541 5987.9 1
144.0811 17131.4 3
152.0622 9368.9 2
153.0698 64117.6 14
154.065 6348.3 1
156.0808 142910.8 32
157.0646 10595.1 2
157.0887 7066.2 1
166.0653 4993.6 1
167.0491 87502.3 19
167.0854 5476.7 1
168.0807 99700.3 22
170.0964 66551.1 14
171.0802 7424.8 1
180.0808 1771708.5 396
181.0649 146212.5 32
181.0885 1280112.9 286
182.0727 19559.3 4
182.0837 117557.3 26
183.0677 36204.6 8
184.0757 469290.4 105
185.0605 11763.2 2
194.0966 45287.4 10
195.0918 167536 37
196.0997 780709.8 174
197.1073 4460816.5 999
198.0912 656502.2 147
199.0754 26414.1 5
206.0837 16380.7 3
212.0705 54239.3 12
212.1071 5446.3 1
221.1073 250872.9 56
222.0913 75673.3 16
223.0988 14722 3
226.0862 8975 2
237.1026 22333.2 5
238.1101 64784.3 14
239.1178 719392.3 161
240.102 41305.9 9
263.1178 60873.5 13
281.1285 30518 6
//
