ACCESSION: MSBNK-Eawag-EA282713
RECORD_TITLE: Mephedrone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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-f4e14927b85bb7d9e5b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.27
77.0386 C6H5+ 1 77.0386 0.56
79.0542 C6H7+ 1 79.0542 0.17
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 0.14
103.0542 C8H7+ 1 103.0542 -0.06
104.0621 C8H8+ 1 104.0621 0.18
105.0699 C8H9+ 1 105.0699 0.32
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.07
117.0699 C9H9+ 1 117.0699 0.28
119.0492 C8H7O+ 1 119.0491 0.75
119.0856 C9H11+ 1 119.0855 0.53
128.0622 C10H8+ 1 128.0621 1.39
129.0699 C10H9+ 1 129.0699 -0.05
130.0652 C9H8N+ 1 130.0651 0.26
131.0603 C8H7N2+ 1 131.0604 -0.8
131.073 C9H9N+ 1 131.073 0.38
131.0855 C10H11+ 1 131.0855 -0.36
142.0658 C10H8N+ 1 142.0651 4.39
144.0809 C10H10N+ 1 144.0808 0.79
145.0886 C10H11N+ 1 145.0886 0.27
147.081 C10H11O+ 1 147.0804 3.87
158.0963 C11H12N+ 1 158.0964 -0.73
159.1042 C11H13N+ 1 159.1043 -0.26
160.1121 C11H14N+ 1 160.1121 0.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.0651 72625.4 13
77.0386 32400.2 6
79.0542 33714.8 6
91.0543 825305.6 153
93.0699 87047.4 16
103.0542 117378.4 21
104.0621 86159.4 16
105.0699 39027.7 7
115.0543 56148.9 10
116.0621 54581.4 10
117.0699 410212.7 76
119.0492 72573.6 13
119.0856 1319251.7 245
128.0622 30199.8 5
129.0699 40436.8 7
130.0652 428825.2 79
131.0603 18610.3 3
131.073 14411.2 2
131.0855 23224.7 4
142.0658 7510.8 1
144.0809 4145168.8 772
145.0886 5358945.6 999
147.081 9186.1 1
158.0963 61039.2 11
159.1042 22361.6 4
160.1121 319417.4 59
//
