ACCESSION: MSBNK-Eawag-EA282707
RECORD_TITLE: Mephedrone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0005-0900000000-0a4988d65ddec4e44b3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.76
77.0384 C6H5+ 1 77.0386 -2.68
79.0544 C6H7+ 1 79.0542 2.7
91.0543 C7H7+ 1 91.0542 0.7
93.07 C7H9+ 1 93.0699 1.86
103.0543 C8H7+ 1 103.0542 0.42
104.0621 C8H8+ 1 104.0621 0.75
105.0698 C8H9+ 1 105.0699 -0.35
115.0538 C9H7+ 1 115.0542 -3.71
116.0622 C9H8+ 1 116.0621 1.45
117.07 C9H9+ 1 117.0699 0.63
119.0856 C9H11+ 1 119.0855 0.87
128.0625 C10H8+ 1 128.0621 3.74
129.0701 C10H9+ 1 129.0699 1.58
130.0651 C9H8N+ 1 130.0651 -0.04
131.0603 C8H7N2+ 1 131.0604 -0.42
131.0858 C10H11+ 1 131.0855 2.01
144.081 C10H10N+ 1 144.0808 1.49
145.0887 C10H11N+ 1 145.0886 0.75
158.0967 C11H12N+ 1 158.0964 1.86
159.1043 C11H13N+ 1 159.1043 0.18
160.1127 C11H14N+ 1 160.1121 3.77
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.0652 129415.6 17
77.0384 45436 6
79.0544 53823.3 7
91.0543 1126209.8 151
93.07 141603.8 19
103.0543 221684.5 29
104.0621 120704.1 16
105.0698 49920.8 6
115.0538 70908.5 9
116.0622 87612.7 11
117.07 668597.5 90
119.0856 1830982.2 247
128.0625 33332.1 4
129.0701 57176.2 7
130.0651 569361.5 76
131.0603 28240.4 3
131.0858 40526.1 5
144.081 5606268.5 756
145.0887 7403223.7 999
158.0967 97102.9 13
159.1043 44576.3 6
160.1127 558285.7 75
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