ACCESSION: MSBNK-LCSB-LU132405
RECORD_TITLE: Fipexide; 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 1324
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7270
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7268
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fipexide
CH$NAME: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H21ClN2O4
CH$EXACT_MASS: 388.1190
CH$SMILES: ClC1=CC=C(OCC(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2)C=C1
CH$IUPAC: InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
CH$LINK: CAS
66085-59-4
CH$LINK: CHEBI
94598
CH$LINK: KEGG
D07345
CH$LINK: PUBCHEM
CID:3351
CH$LINK: INCHIKEY
BFUJHVVEMMWLHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3234
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 13.929 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1263
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10481460.75
MS$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$SPLASH: splash10-000i-3900000000-ee6affc96cac3c85b867
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.15
51.0228 C4H3+ 1 51.0229 -2.69
53.0386 C4H5+ 1 53.0386 0.12
55.0179 C3H3O+ 2 55.0178 0.54
65.0385 C5H5+ 1 65.0386 -0.45
67.0542 C5H7+ 1 67.0542 -0.49
77.0385 C6H5+ 1 77.0386 -0.72
79.0542 C6H7+ 1 79.0542 -0.28
81.0335 C5H5O+ 2 81.0335 0.71
84.0683 C4H8N2+ 1 84.0682 1.11
94.0413 C6H6O+ 2 94.0413 0.32
95.0491 C6H7O+ 2 95.0491 -0.05
105.0335 C7H5O+ 2 105.0335 0.42
105.0447 C6H5N2+ 1 105.0447 -0.7
107.0491 C7H7O+ 2 107.0491 -0.36
109.0649 C7H9O+ 2 109.0648 0.7
135.044 C8H7O2+ 2 135.0441 -0.45
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.015 16576.1 3
51.0228 20422.3 4
53.0386 219534.6 44
55.0179 17808.8 3
65.0385 25934.5 5
67.0542 83625.2 17
77.0385 310536.2 63
79.0542 860738.7 176
81.0335 20761 4
84.0683 6641.7 1
94.0413 16864.4 3
95.0491 659443.4 135
105.0335 559915.4 114
105.0447 272356.1 55
107.0491 31545.4 6
109.0649 5752.7 1
135.044 4876053.5 999
//
