MassBank Record: MSBNK-Eawag-EA282711
ACCESSION: MSBNK-Eawag-EA282711
RECORD_TITLE: Mephedrone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-01ot-0900000000-888d4a226b1d533a2ea2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.25
91.0542 C7H7+ 1 91.0542 -0.84
93.07 C7H9+ 1 93.0699 1
117.0699 C9H9+ 1 117.0699 0.28
119.0856 C9H11+ 1 119.0855 0.45
129.0699 C10H9+ 1 129.0699 0.03
130.065 C9H8N+ 1 130.0651 -0.81
131.0856 C10H11+ 1 131.0855 0.63
144.0808 C10H10N+ 1 144.0808 0.38
145.0887 C10H11N+ 1 145.0886 0.48
147.0804 C10H11O+ 1 147.0804 -0.42
158.0964 C11H12N+ 1 158.0964 -0.29
159.1045 C11H13N+ 1 159.1043 1.63
160.1122 C11H14N+ 1 160.1121 0.71
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
58.0651 77037.8 8
91.0542 86520.3 9
93.07 20327.4 2
117.0699 76963.7 8
119.0856 1535337.3 175
129.0699 54427 6
130.065 70900.8 8
131.0856 44887 5
144.0808 441059.2 50
145.0887 8747070.7 999
147.0804 250165.6 28
158.0964 50024 5
159.1045 40224.2 4
160.1122 6877146.5 785
//