ACCESSION: MSBNK-Athens_Univ-AU169606
RECORD_TITLE: Mephedrone; LC-ESI-QTOF; MS2; CE: RAMP 17.2-25.8 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1696

CH$NAME: Mephedrone
CH$NAME: 2-(methylamino)-1-(4-methylphenyl)propan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO
CH$EXACT_MASS: 177.1153641
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 17.2-25.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.657 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 178.1229
MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-01ot-0900000000-63a56a651f789a893e55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0643 C3H8N+ 1 58.0651 -14.98
  91.0536 C7H7+ 1 91.0542 -7.31
  93.0691 C7H9+ 1 93.0699 -8.28
  115.0538 C9H7+ 1 115.0542 -3.87
  117.0692 C9H9+ 1 117.0699 -5.55
  119.0856 C9H11+ 1 119.0855 0.29
  120.0884 C8[13]CH11+ 1 120.0894 -8.2
  129.0692 C10H9+ 1 129.0699 -5.46
  130.0645 C9H8N+ 1 130.0651 -5.09
  144.0802 C10H10N+ 1 144.0808 -4.26
  145.0881 C10H11N+ 1 145.0886 -3.53
  146.0911 C9[13]CH11N+ 1 146.0925 -9.37
  147.0798 C10H11O+ 1 147.0804 -4.39
  158.095 C11H12N+ 1 158.0964 -8.77
  160.1116 C11H14N+ 1 160.1121 -2.78
  161.1148 C10[13]CH14N+ 1 161.116 -7.24
  178.1221 C11H16NO+ 1 178.1226 -2.84
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0643 33180 29
  91.0536 83668 73
  93.0691 9072 8
  115.0538 7332 6
  117.0692 26372 23
  119.0856 181256 160
  120.0884 12128 10
  129.0692 7192 6
  130.0645 25764 22
  144.0802 376724 333
  145.0881 1129696 999
  146.0911 78648 69
  147.0798 31696 28
  158.095 5892 5
  160.1116 662296 585
  161.1148 65408 57
  178.1221 26776 23
//