ACCESSION: MSBNK-LCSB-LU050906
RECORD_TITLE: SAR115740; 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 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 9533
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9531
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 9381737.609375
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: splash10-0a59-1900000000-be1d015b7f6511ab53da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0135 C3H2F+ 1 57.0135 -0.23
59.0292 C3H4F+ 1 59.0292 0.03
63.0229 C5H3+ 2 63.0229 -0.79
80.0494 C5H6N+ 1 80.0495 -1.26
83.0291 C5H4F+ 3 83.0292 -0.37
85.0448 C5H6F+ 3 85.0448 -0.37
89.0386 C7H5+ 3 89.0386 -0.19
90.0339 C6H4N+ 2 90.0338 0.28
92.0496 C6H6N+ 2 92.0495 1.39
95.0492 C6H7O+ 2 95.0491 0.99
96.0444 C5H6NO+ 1 96.0444 -0.08
104.0495 C7H6N+ 2 104.0495 -0.16
105.0447 C6H5N2+ 2 105.0447 0.19
105.0573 C7H7N+ 2 105.0573 0.02
106.0651 C7H8N+ 2 106.0651 0.2
107.0292 C7H4F+ 3 107.0292 0.05
108.0445 C6H6NO+ 1 108.0444 0.63
109.0448 C7H6F+ 3 109.0448 0.05
110.0398 C6H5FN+ 2 110.0401 -1.97
116.0495 C8H6N+ 2 116.0495 0.04
117.0573 C8H7N+ 2 117.0573 0.14
123.024 C7H4FO+ 4 123.0241 -0.62
123.0353 C6H4FN2+ 2 123.0353 0.1
128.0495 C9H6N+ 2 128.0495 0.56
129.0447 C8H5N2+ 2 129.0447 0.01
130.0524 C8H6N2+ 2 130.0525 -0.9
131.0604 C8H7N2+ 2 131.0604 0.29
132.0682 C8H8N2+ 2 132.0682 -0.15
133.0759 C8H9N2+ 2 133.076 -0.93
134.04 C8H5FN+ 2 134.0401 -0.54
134.06 C8H8NO+ 1 134.06 -0.63
135.0478 C8H6FN+ 2 135.0479 -0.74
136.0557 C8H7FN+ 2 136.0557 0.07
142.0527 C9H6N2+ 2 142.0525 0.79
143.0604 C9H7N2+ 2 143.0604 0.27
144.0557 C8H6N3+ 3 144.0556 0.2
145.0761 C9H9N2+ 2 145.076 0.51
146.0399 C9H5FN+ 2 146.0401 -0.91
148.0557 C9H7FN+ 2 148.0557 0.17
149.0273 C8H4FNO+ 2 149.0271 0.86
150.0349 C8H5FNO+ 2 150.035 -0.15
152.0506 C8H7FNO+ 2 152.0506 -0.3
162.0349 C9H5FNO+ 2 162.035 -0.57
164.0501 C9H7FNO+ 2 164.0506 -2.94
165.0699 C13H9+ 4 165.0699 0.4
167.0375 C11H5NO+ 1 167.0366 5.8
171.055 C10H7N2O+ 1 171.0553 -1.93
180.0803 C13H10N+ 2 180.0808 -2.78
181.0536 C12H7NO+ 1 181.0522 7.75
191.0729 C14H9N+ 2 191.073 -0.35
192.0807 C14H10N+ 2 192.0808 -0.4
194.0524 C9H6F2N3+ 3 194.0524 0.07
195.0604 C14H8F+ 3 195.0605 -0.15
196.0681 C9H8F2N3+ 3 196.0681 0.12
211.079 C14H10FN+ 2 211.0792 -0.75
212.0869 C14H11FN+ 2 212.087 -0.5
221.0631 C15H8FN+ 2 221.0635 -2.04
222.0712 C15H9FN+ 2 222.0714 -0.56
223.0788 C15H10FN+ 2 223.0792 -1.63
225.0508 C15H7F2+ 1 225.051 -1.14
237.0824 C15H10FN2+ 2 237.0823 0.69
240.0619 C15H8F2N+ 1 240.0619 -0.06
250.0659 C16H9FNO+ 2 250.0663 -1.66
252.0621 C16H8F2N+ 1 252.0619 0.5
253.0693 C16H9F2N+ 1 253.0698 -1.89
356.1306 C23H17FN2O+ 1 356.1319 -3.73
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
57.0135 59736.7 17
59.0292 51747.7 15
63.0229 43840 12
80.0494 22150.2 6
83.0291 978797.9 290
85.0448 5721.2 1
89.0386 128732.3 38
90.0339 5060 1
92.0496 5905.9 1
95.0492 19579.5 5
96.0444 35016 10
104.0495 860075.2 254
105.0447 15692.5 4
105.0573 115453.5 34
106.0651 24927.8 7
107.0292 451434.5 133
108.0445 8583.5 2
109.0448 3370067.8 999
110.0398 14296.9 4
116.0495 114121.5 33
117.0573 36298 10
123.024 3846.1 1
123.0353 8355.7 2
128.0495 10126.2 3
129.0447 10523.5 3
130.0524 13014.7 3
131.0604 873013.9 258
132.0682 1707276.6 506
133.0759 26496.7 7
134.04 43941.5 13
134.06 55753.2 16
135.0478 37931.9 11
136.0557 82439.1 24
142.0527 8997.8 2
143.0604 40673.9 12
144.0557 18892.5 5
145.0761 12862 3
146.0399 5624.3 1
148.0557 52345 15
149.0273 13960.6 4
150.0349 7260.6 2
152.0506 40062.7 11
162.0349 72316.4 21
164.0501 3853.6 1
165.0699 65183.5 19
167.0375 16672.4 4
171.055 32142.6 9
180.0803 4923.5 1
181.0536 3471.2 1
191.0729 13689.5 4
192.0807 8733.3 2
194.0524 11882.2 3
195.0604 10212.8 3
196.0681 16494 4
211.079 32484.1 9
212.0869 30310.4 8
221.0631 9250 2
222.0712 68455.1 20
223.0788 4190 1
225.0508 9913.7 2
237.0824 15168.9 4
240.0619 12781.6 3
250.0659 3735.7 1
252.0621 14806.3 4
253.0693 9041.4 2
356.1306 13989.2 4
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