ACCESSION: MSBNK-LCSB-LU042505
RECORD_TITLE: 2,7-Acetylaminofluorene; 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 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 7638
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7636
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 10762745.5
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: splash10-001j-0900000000-3a59e6e0b1cc6c7cf8ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.28
55.0179 C3H3O+ 1 55.0178 1.86
80.0494 C5H6N+ 1 80.0495 -1.5
128.0623 C10H8+ 1 128.0621 2.2
129.0697 C10H9+ 1 129.0699 -1.1
130.0652 C9H8N+ 1 130.0651 0.24
131.0492 C9H7O+ 1 131.0491 0.19
131.073 C9H9N+ 1 131.073 0.38
132.0684 C8H8N2+ 1 132.0682 1.34
139.0542 C11H7+ 1 139.0542 -0.17
143.073 C10H9N+ 1 143.073 0.36
143.0856 C11H11+ 1 143.0855 0.23
144.0808 C10H10N+ 1 144.0808 0.48
151.0544 C12H7+ 1 151.0542 1.05
152.062 C12H8+ 1 152.0621 -0.44
153.0699 C12H9+ 1 153.0699 0.08
154.065 C11H8N+ 1 154.0651 -0.97
155.0605 C10H7N2+ 1 155.0604 0.74
155.0731 C11H9N+ 1 155.073 0.72
156.0808 C11H10N+ 1 156.0808 0.25
157.0648 C11H9O+ 1 157.0648 0.21
157.0889 C11H11N+ 1 157.0886 2.21
163.0541 C13H7+ 1 163.0542 -0.6
165.0699 C13H9+ 1 165.0699 0.28
166.0651 C12H8N+ 1 166.0651 -0.43
167.0492 C12H7O+ 1 167.0491 0.09
167.0725 C12H9N+ 1 167.073 -2.78
168.0808 C12H10N+ 1 168.0808 0.16
169.0643 C12H9O+ 1 169.0648 -3.04
169.0761 C11H9N2+ 1 169.076 0.65
169.0887 C12H11N+ 1 169.0886 0.45
170.0964 C12H12N+ 1 170.0964 0.01
171.0802 C12H11O+ 1 171.0804 -1.18
177.0697 C14H9+ 1 177.0699 -1.19
178.0653 C13H8N+ 1 178.0651 0.91
179.0599 C12H7N2+ 1 179.0604 -2.9
179.073 C13H9N+ 1 179.073 0.24
180.0808 C13H10N+ 1 180.0808 0.26
181.065 C13H9O+ 1 181.0648 1.07
181.0885 C13H11N+ 1 181.0886 -0.48
182.0729 C13H10O+ 1 182.0726 1.66
182.0838 C12H10N2+ 1 182.0838 -0.36
183.0679 C12H9NO+ 1 183.0679 0.19
184.0757 C12H10NO+ 1 184.0757 -0.12
185.0597 C12H9O2+ 1 185.0597 0.09
193.0882 C14H11N+ 1 193.0886 -1.95
194.0965 C14H12N+ 1 194.0964 0.13
195.0918 C13H11N2+ 1 195.0917 0.63
196.0996 C13H12N2+ 1 196.0995 0.58
197.1073 C13H13N2+ 1 197.1073 -0.02
198.0913 C13H12NO+ 1 198.0913 -0.12
199.0754 C13H11O2+ 1 199.0754 0.01
206.0839 C14H10N2+ 1 206.0838 0.42
211.0632 C13H9NO2+ 1 211.0628 2.2
212.0706 C13H10NO2+ 1 212.0706 -0.16
221.1071 C15H13N2+ 1 221.1073 -0.98
222.0913 C15H12NO+ 1 222.0913 0.04
237.1019 C15H13N2O+ 1 237.1022 -1.36
238.1096 C15H14N2O+ 1 238.1101 -1.84
239.1177 C15H15N2O+ 1 239.1179 -0.6
240.1019 C15H14NO2+ 1 240.1019 0.02
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
54.0339 10706.7 3
55.0179 3764.2 1
80.0494 13916.1 4
128.0623 5166.5 1
129.0697 8410.9 2
130.0652 95016.2 28
131.0492 6032.4 1
131.073 14779 4
132.0684 5418.2 1
139.0542 4605.9 1
143.073 10346.8 3
143.0856 7125.8 2
144.0808 37591.3 11
151.0544 3355.6 1
152.062 66709.3 20
153.0699 281074.1 84
154.065 24961.4 7
155.0605 3578.7 1
155.0731 10208.5 3
156.0808 186209.1 55
157.0648 9626.3 2
157.0889 14804.7 4
163.0541 34758.1 10
165.0699 10167.6 3
166.0651 4548.9 1
167.0492 74013.9 22
167.0725 12389.1 3
168.0808 194426.4 58
169.0643 11679.9 3
169.0761 5125.2 1
169.0887 9740 2
170.0964 94440.9 28
171.0802 7764 2
177.0697 5637.6 1
178.0653 5335.4 1
179.0599 3503.3 1
179.073 18458.2 5
180.0808 3325009 999
181.065 140500.4 42
181.0885 2067209.5 621
182.0729 28640.7 8
182.0838 310325.8 93
183.0679 45251.4 13
184.0757 426897.8 128
185.0597 3754.2 1
193.0882 12489.4 3
194.0965 29521.4 8
195.0918 422638.5 126
196.0996 1086931.6 326
197.1073 1791593.6 538
198.0913 196447.3 59
199.0754 13156.8 3
206.0839 6875.2 2
211.0632 8012.5 2
212.0706 39703.8 11
221.1071 39351.3 11
222.0913 10654.8 3
237.1019 7831.8 2
238.1096 14064.3 4
239.1177 38025.5 11
240.1019 4470.4 1
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