ACCESSION: MSBNK-Eawag-EA282710
RECORD_TITLE: Mephedrone; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-03di-0900000000-33cea69ee5f543869c02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.11
  119.0856 C9H11+ 1 119.0855 0.61
  129.0699 C10H9+ 1 129.0699 0.03
  130.0647 C9H8N+ 1 130.0651 -3.66
  144.0805 C10H10N+ 1 144.0808 -1.57
  145.0887 C10H11N+ 1 145.0886 0.96
  147.0805 C10H11O+ 1 147.0804 0.33
  158.0957 C11H12N+ 1 158.0964 -4.91
  160.1122 C11H14N+ 1 160.1121 1.03
  178.1226 C11H16NO+ 1 178.1226 -0.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.0652 49271.5 4
  119.0856 610382.7 49
  129.0699 35436.6 2
  130.0647 16109.7 1
  144.0805 48697.1 3
  145.0887 3618526.1 294
  147.0805 776093.7 63
  158.0957 18874.6 1
  160.1122 12284454.7 999
  178.1226 607036.3 49
//