ACCESSION: MSBNK-LCSB-LU060155
RECORD_TITLE: AVE3247; 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 601
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 4131
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4129
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: AVE3247
CH$NAME: 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₂₄ClN₅O₄S
CH$EXACT_MASS: 525.1238
CH$SMILES: OC(=O)C1=CC=C2N(CC3=NOC(=C3)C3=CC=C(Cl)S3)C(=NC2=C1)C(=O)NC1CCN(CC1)C1CC1
CH$IUPAC: InChI=1S/C25H24ClN5O4S/c26-22-6-5-21(36-22)20-12-16(29-35-20)13-31-19-4-1-14(25(33)34)11-18(19)28-23(31)24(32)27-15-7-9-30(10-8-15)17-2-3-17/h1,4-6,11-12,15,17H,2-3,7-10,13H2,(H,27,32)(H,33,34)
CH$LINK: PUBCHEM CID:53316387
CH$LINK: INCHIKEY PQDRCVHHJPMGKO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34248535

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 15.873 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 201.1133
MS$FOCUSED_ION: PRECURSOR_M/Z 524.1165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 798905.0302734
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$SPLASH: splash10-014i-9200000000-d3f3e401ba0d09895853
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9805 C2HS- 1 56.9804 0.59
  65.9986 C3NO- 2 65.9985 0.4
  79.9726 C4S- 1 79.9726 -0.72
  80.9805 C4HS- 1 80.9804 0.31
  88.0194 C6H2N- 2 88.0193 1.86
  104.9808 C6HS- 1 104.9804 2.98
  115.0302 C7H3N2- 2 115.0302 -0.17
  116.9572 C4H2ClS- 1 116.9571 0.36
  117.0459 C7H5N2- 2 117.0458 0.56
  118.9837 C6HNS- 1 118.9835 1.16
  120.004 C7H4S- 2 120.0039 0.59
  147.9864 C7H2NOS- 3 147.9863 0.85
  183.9629 C7H3ClNOS- 4 183.9629 -0.37
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.9805 2514.8 5
  65.9986 452916.8 999
  79.9726 11040.1 24
  80.9805 83358 183
  88.0194 2529.3 5
  104.9808 1777.3 3
  115.0302 9120 20
  116.9572 39200.5 86
  117.0459 32166.4 70
  118.9837 4358.5 9
  120.004 5757.7 12
  147.9864 74816.6 165
  183.9629 7564.2 16
//