ACCESSION: MSBNK-LCSB-LU132105
RECORD_TITLE: Bupropion; 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 1321
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 7006
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7004
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Bupropion
CH$NAME: 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈ClNO
CH$EXACT_MASS: 239.1077
CH$SMILES: CC(NC(C)(C)C)C(=O)C1=CC=CC(Cl)=C1
CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
CH$LINK: CAS 34841-39-9
CH$LINK: CHEBI 3219
CH$LINK: KEGG C06860
CH$LINK: PUBCHEM CID:444
CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 431

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 13.415 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 240.115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22233014.875
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$SPLASH: splash10-001i-0900000000-1dbcb0680eef5773a809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.35
  53.0386 C4H5+ 1 53.0386 0.91
  55.0179 C3H3O+ 2 55.0178 1.02
  57.0699 C4H9+ 1 57.0699 0.19
  72.0442 C3H6NO+ 1 72.0444 -2.29
  77.0386 C6H5+ 1 77.0386 -0.23
  89.0386 C7H5+ 1 89.0386 -0.21
  95.0491 C6H7O+ 2 95.0491 -0.13
  102.0463 C8H6+ 1 102.0464 -0.81
  103.0542 C8H7+ 1 103.0542 0.05
  104.0621 C8H8+ 1 104.0621 0.23
  129.0103 C6H6ClO+ 1 129.0102 0.68
  130.0652 C9H8N+ 1 130.0651 0.84
  131.0729 C9H9N+ 1 131.073 -0.07
  132.0569 C9H8O+ 2 132.057 -0.24
  138.9946 C7H4ClO+ 1 138.9945 0.83
  139.0309 C8H8Cl+ 1 139.0309 0
  148.0758 C9H10NO+ 1 148.0757 0.83
  151.0183 C8H6ClN+ 2 151.0183 -0.06
  158.0712 C11H10O+ 2 158.0726 -9.19
  166.0418 C9H9ClN+ 2 166.0418 0.12
  167.0258 C9H8ClO+ 1 167.0258 -0.1
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0022 25021.5 6
  53.0386 14915.1 3
  55.0179 6886.4 1
  57.0699 778042.3 188
  72.0442 5085.5 1
  77.0386 9856 2
  89.0386 5335 1
  95.0491 36613.3 8
  102.0463 6172.4 1
  103.0542 1024285.4 247
  104.0621 25953.2 6
  129.0103 8990.8 2
  130.0652 1312275.6 317
  131.0729 4131400.8 999
  132.0569 53223.6 12
  138.9946 87391.4 21
  139.0309 1096290.8 265
  148.0758 14736.5 3
  151.0183 99753.9 24
  158.0712 9701.8 2
  166.0418 203585.9 49
  167.0258 72227.5 17
//