ACCESSION: MSBNK-LCSB-LU050904
RECORD_TITLE: SAR115740; 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 509
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9589
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9587
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SAR115740
CH$NAME: 5-fluoro-1-[(3-fluorophenyl)methyl]-N-(1H-indol-5-yl)indole-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H17F2N3O
CH$EXACT_MASS: 401.1340
CH$SMILES: FC1=CC=C2N(CC3=CC(F)=CC=C3)C(=CC2=C1)C(=O)NC1=CC=C2NC=CC2=C1
CH$IUPAC: InChI=1S/C24H17F2N3O/c25-18-3-1-2-15(10-18)14-29-22-7-4-19(26)11-17(22)13-23(29)24(30)28-20-5-6-21-16(12-20)8-9-27-21/h1-13,27H,14H2,(H,28,30)
CH$LINK: PUBCHEM
CID:53316382
CH$LINK: INCHIKEY
OCSHTBUKRNOLMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29786997
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 18.363 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 402.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8212978.25
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: splash10-0a59-0900000000-54856cfdf92fa262b712
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0136 C3H2F+ 1 57.0135 1.24
59.0292 C3H4F+ 1 59.0292 0.94
83.0292 C5H4F+ 3 83.0292 0.19
89.0386 C7H5+ 3 89.0386 0.66
104.0495 C7H6N+ 2 104.0495 0.28
106.0652 C7H8N+ 2 106.0651 0.63
107.0292 C7H4F+ 3 107.0292 0.12
109.0448 C7H6F+ 3 109.0448 0.33
110.0399 C6H5FN+ 2 110.0401 -1.21
116.0495 C8H6N+ 2 116.0495 0.18
117.0573 C8H7N+ 2 117.0573 0.08
123.024 C7H4FO+ 4 123.0241 -0.81
123.0352 C6H4FN2+ 2 123.0353 -1.08
130.0524 C8H6N2+ 2 130.0525 -1.02
131.0605 C8H7N2+ 2 131.0604 0.76
132.0682 C8H8N2+ 2 132.0682 0.19
133.076 C8H9N2+ 2 133.076 -0.36
134.04 C8H5FN+ 2 134.0401 -0.77
134.06 C8H8NO+ 1 134.06 -0.29
135.048 C8H6FN+ 2 135.0479 0.62
136.0557 C8H7FN+ 2 136.0557 0.3
143.0604 C9H7N2+ 2 143.0604 0.05
144.0554 C8H6N3+ 3 144.0556 -1.28
145.076 C9H9N2+ 2 145.076 -0.12
148.0558 C9H7FN+ 2 148.0557 0.37
149.0273 C8H4FNO+ 2 149.0271 1.37
150.0349 C8H5FNO+ 2 150.035 -0.65
152.0506 C8H7FNO+ 2 152.0506 0.1
159.0552 C9H7N2O+ 1 159.0553 -0.27
161.0709 C9H9N2O+ 1 161.0709 -0.32
162.035 C9H5FNO+ 2 162.035 0.19
165.0699 C13H9+ 4 165.0699 0.31
167.0377 C11H5NO+ 1 167.0366 6.89
171.0553 C10H7N2O+ 1 171.0553 0.04
172.0552 C11H7FN+ 2 172.0557 -2.9
180.0807 C13H10N+ 2 180.0808 -0.15
185.0761 C13H10F+ 3 185.0761 0.12
192.0808 C14H10N+ 2 192.0808 0.08
194.0961 C14H12N+ 2 194.0964 -1.53
195.0605 C14H8F+ 3 195.0605 0.32
206.0966 C15H12N+ 2 206.0964 0.92
208.1119 C15H14N+ 2 208.1121 -1.02
211.0792 C14H10FN+ 2 211.0792 -0.1
212.087 C14H11FN+ 2 212.087 0.15
219.0916 C15H11N2+ 2 219.0917 -0.46
222.0714 C15H9FN+ 2 222.0714 0.12
223.0791 C15H10FN+ 2 223.0792 -0.19
237.0821 C15H10FN2+ 2 237.0823 -0.79
238.0902 C15H11FN2+ 2 238.0901 0.58
239.098 C15H12FN2+ 2 239.0979 0.22
250.0657 C16H9FNO+ 2 250.0663 -2.27
252.0619 C16H8F2N+ 1 252.0619 -0.29
253.0692 C16H9F2N+ 1 253.0698 -2.01
265.101 C16H12FN3+ 4 265.101 -0.02
270.0721 C16H10F2NO+ 2 270.0725 -1.3
357.1389 C23H18FN2O+ 1 357.1398 -2.3
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
57.0136 9768.9 2
59.0292 7550.3 1
83.0292 146643.7 35
89.0386 13539.4 3
104.0495 142558.7 34
106.0652 8390.7 2
107.0292 72880.1 17
109.0448 4161952 999
110.0399 20572 4
116.0495 30742.3 7
117.0573 11991.9 2
123.024 10095.8 2
123.0352 8383.1 2
130.0524 6285.7 1
131.0605 1419616.5 340
132.0682 1838778.4 441
133.076 90774.4 21
134.04 30646.8 7
134.06 19921.9 4
135.048 22550.1 5
136.0557 442971.5 106
143.0604 26793.4 6
144.0554 7407.8 1
145.076 20076 4
148.0558 99895.4 23
149.0273 14653.6 3
150.0349 8076.3 1
152.0506 36372.9 8
159.0552 19182.2 4
161.0709 14056 3
162.035 416266.5 99
165.0699 12820.4 3
167.0377 11034 2
171.0553 166609.8 39
172.0552 4513.6 1
180.0807 6347 1
185.0761 7156.8 1
192.0808 8349.7 2
194.0961 7786 1
195.0605 8166.7 1
206.0966 6490.9 1
208.1119 10400.4 2
211.0792 8007.6 1
212.087 109979.5 26
219.0916 9983 2
222.0714 79410.9 19
223.0791 38105 9
237.0821 8103.6 1
238.0902 22355.5 5
239.098 177736.9 42
250.0657 7166.8 1
252.0619 27874.6 6
253.0692 8842.9 2
265.101 8280.6 1
270.0721 9569.4 2
357.1389 14330.3 3
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