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MassBank Record: EA282703

Mephedrone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA282703
RECORD_TITLE: Mephedrone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2827

CH$NAME: Mephedrone
CH$NAME: 2-(Methylamino)-1-(4-methylphenyl)-1-propanone
CH$NAME: 4-methylmethcathinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H15NO
CH$EXACT_MASS: 177.1154
CH$SMILES: Cc1ccc(cc1)C(=O)C(C)NC
CH$IUPAC: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
CH$LINK: CAS 1189805-46-6
CH$LINK: CHEBI 59331
CH$LINK: PUBCHEM CID:45266826
CH$LINK: INCHIKEY YELGFTGWJGBAQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21485694
CH$LINK: COMPTOX DTXSID20891437

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 178.1231
MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-03di-0900000000-a293b8fd331ba92afc2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -2.51
  115.0497 C4H7N2O2+ 1 115.0502 -4.73
  119.0854 C9H11+ 1 119.0855 -0.64
  145.0886 C10H11N+ 1 145.0886 0.06
  147.0805 C10H11O+ 1 147.0804 0.6
  160.1123 C11H14N+ 1 160.1121 1.52
  178.1229 C11H16NO+ 1 178.1226 1.4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.065 33446.3 2
  115.0497 18016.2 1
  119.0854 118837.5 7
  145.0886 383621 25
  147.0805 924595.5 61
  160.1123 15015741 999
  178.1229 6758998.4 449
//

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