ACCESSION: MSBNK-LCSB-LU050903
RECORD_TITLE: SAR115740; 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 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 9621
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9618
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 7869114.25
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$SPLASH: splash10-0a59-0900000000-7fb59360321284cce021
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.029 F2H3N3+ 2 83.029 0.66
  89.0385 C7H5+ 3 89.0386 -1.05
  104.0493 C7H6N+ 2 104.0495 -2.07
  109.0448 C7H6F+ 3 109.0448 -0.16
  110.0397 C6H5FN+ 2 110.0401 -3.49
  131.0604 C8H7N2+ 2 131.0604 0.06
  132.0681 C8H8N2+ 2 132.0682 -0.38
  133.0759 C8H9N2+ 2 133.076 -0.93
  134.04 C8H5FN+ 2 134.0401 -0.77
  134.06 C8H8NO+ 1 134.06 -0.06
  135.0479 C8H6FN+ 2 135.0479 0.28
  136.0557 C8H7FN+ 2 136.0557 -0.26
  145.076 C9H9N2+ 2 145.076 -0.43
  148.0556 C9H7FN+ 2 148.0557 -0.55
  152.0505 C8H7FNO+ 2 152.0506 -0.91
  159.0553 C9H7N2O+ 1 159.0553 0.21
  162.0349 C9H5FNO+ 2 162.035 -0.47
  171.0552 C10H7N2O+ 1 171.0553 -0.5
  194.0966 C14H12N+ 2 194.0964 0.99
  206.0965 C15H12N+ 2 206.0964 0.55
  208.1122 C15H14N+ 2 208.1121 0.38
  212.0868 C14H11FN+ 2 212.087 -0.79
  222.0713 C15H9FN+ 2 222.0714 -0.22
  223.079 C15H10FN+ 2 223.0792 -1.01
  224.0873 C15H11FN+ 2 224.087 1.33
  238.0902 C15H11FN2+ 2 238.0901 0.71
  239.0978 C15H12FN2+ 2 239.0979 -0.23
  241.1135 C15H14FN2+ 2 241.1136 -0.11
  242.0777 C15H10F2N+ 1 242.0776 0.3
  244.0932 C15H12F2N+ 1 244.0932 -0.15
  250.0664 C16H9FNO+ 2 250.0663 0.41
  252.0618 C16H8F2N+ 1 252.0619 -0.53
  265.101 C16H12FN3+ 4 265.101 0.1
  267.093 C16H12FN2O+ 2 267.0928 0.73
  270.0723 C16H10F2NO+ 2 270.0725 -0.85
  292.0879 C17H11FN3O+ 3 292.0881 -0.63
  384.1298 C24H16F2N3+ 1 384.1307 -2.2
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  83.029 35530.5 8
  89.0385 5645.4 1
  104.0493 26763.6 6
  109.0448 4191002.2 999
  110.0397 4587 1
  131.0604 1490618 355
  132.0681 1554856 370
  133.0759 117313.8 27
  134.04 6406.3 1
  134.06 5621.9 1
  135.0479 8868.7 2
  136.0557 739988.2 176
  145.076 11763.8 2
  148.0556 176293.1 42
  152.0505 10595.4 2
  159.0553 69188.4 16
  162.0349 649596.6 154
  171.0552 214595.3 51
  194.0966 4273.6 1
  206.0965 8073.2 1
  208.1122 12017.7 2
  212.0868 42826.2 10
  222.0713 29301.1 6
  223.079 18629.4 4
  224.0873 9913.9 2
  238.0902 5708.4 1
  239.0978 477522.2 113
  241.1135 70787.2 16
  242.0777 8176.5 1
  244.0932 88807.9 21
  250.0664 11657.4 2
  252.0618 34231.2 8
  265.101 12087.6 2
  267.093 16475.5 3
  270.0723 36313.8 8
  292.0879 5255.1 1
  384.1298 6503.5 1
//