ACCESSION: MSBNK-LCSB-LU026802
RECORD_TITLE: Surinabant; LC-ESI-QFT; MS2; CE: 30; 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 268
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 10601
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10599
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Surinabant
CH$NAME: 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H23BrCl2N4O
CH$EXACT_MASS: 520.0432
CH$SMILES: CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1
CH$IUPAC: InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
CH$LINK: CHEBI
125484
CH$LINK: PUBCHEM
CID:9849616
CH$LINK: INCHIKEY
HMXDWDSNPRNUKI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8025329
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 20.203 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 521.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12052961.5
MS$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$SPLASH: splash10-000i-1000910000-e199874e79ef2e98c410
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.03
56.0495 C3H6N+ 1 56.0495 0.51
82.0652 C5H8N+ 1 82.0651 0.42
84.0808 C5H10N+ 1 84.0808 0.33
99.0917 C5H11N2+ 1 99.0917 0.11
279.0681 C17H12ClN2+ 5 279.0684 -0.8
313.0296 C17H11Cl2N2+ 6 313.0294 0.57
325.9132 C13H7BrCl2N+ 3 325.9133 -0.48
342.0321 C18H12Cl2N2O+ 4 342.0321 -0.12
392.9567 C17H12BrCl2N2+ 5 392.9555 3.05
394.9715 C17H14BrCl2N2+ 5 394.9712 0.89
420.9505 C18H12BrCl2N2O+ 2 420.9505 0.15
438.9613 C23H14BrCl2+ 1 438.965 -8.54
440.9654 C23H9BrClN3+ 2 440.9663 -1.91
521.051 C23H24BrCl2N4O+ 1 521.0505 1.01
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
55.0542 28703.7 3
56.0495 41239.4 4
82.0652 20028.3 2
84.0808 1371972.2 164
99.0917 203510.5 24
279.0681 24972.8 2
313.0296 32369.3 3
325.9132 22598.2 2
342.0321 24687.5 2
392.9567 18417.3 2
394.9715 170403.1 20
420.9505 586990.3 70
438.9613 8329063 999
440.9654 15163.3 1
521.051 997987 119
//
