MassBank Record: MSBNK-Eawag-EA282706
ACCESSION: MSBNK-Eawag-EA282706
RECORD_TITLE: Mephedrone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0002-0900000000-c36f9c805707cdca4596
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.76
91.0544 C7H7+ 1 91.0542 1.57
93.0699 C7H9+ 1 93.0699 0.25
103.0544 C8H7+ 1 103.0542 1.97
104.0622 C8H8+ 1 104.0621 1.14
105.0701 C8H9+ 1 105.0699 2.51
116.0624 C9H8+ 1 116.0621 3.35
117.07 C9H9+ 1 117.0699 1.05
119.0857 C9H11+ 1 119.0855 1.62
129.0701 C10H9+ 1 129.0699 1.88
130.0653 C9H8N+ 1 130.0651 1.72
131.0861 C10H11+ 1 131.0855 4.07
144.0811 C10H10N+ 1 144.0808 1.9
145.0888 C10H11N+ 1 145.0886 1.51
147.08 C10H11O+ 1 147.0804 -3
158.0967 C11H12N+ 1 158.0964 2.05
159.104 C11H13N+ 1 159.1043 -1.7
160.1124 C11H14N+ 1 160.1121 2.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
58.0652 108279.7 9
91.0544 477564.4 43
93.0699 70184.5 6
103.0544 64945.4 5
104.0622 23331.8 2
105.0701 39563.5 3
116.0624 36190.5 3
117.07 341872.2 30
119.0857 2298076.5 208
129.0701 68644.3 6
130.0653 292284.2 26
131.0861 37551.2 3
144.0811 2465262.7 223
145.0888 11036855.3 999
147.08 53180.4 4
158.0967 59635.3 5
159.104 78426.3 7
160.1124 2375006.9 214
//