ACCESSION: MSBNK-Eawag-EQ371503
RECORD_TITLE: 3,4-Methylenedioxyamphetamine (MDA); LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3715
CH$NAME: 3,4-Methylenedioxyamphetamine (MDA)
CH$NAME: 1-(3,4-Methylenedioxyphenyl)-2-aminopropane
CH$NAME: 1-(1,3-benzodioxol-5-yl)propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.09463
CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N
CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3
CH$LINK: CAS
4764-17-4
CH$LINK: PUBCHEM
CID:1614
CH$LINK: INCHIKEY
NGBBVGZWCFBOGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1555
CH$LINK: COMPTOX
DTXSID40859958
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 180.1013
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03ei-0900000000-510f32fec3a45da3afe8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.5
55.0177 C3H3O+ 1 55.0178 -1.66
79.0541 C6H7+ 1 79.0542 -1.73
91.0541 C7H7+ 1 91.0542 -1.28
103.0542 C8H7+ 1 103.0542 -0.65
105.0697 C8H9+ 1 105.0699 -1.4
107.0489 C7H7O+ 1 107.0491 -2.07
115.054 C9H7+ 1 115.0542 -1.97
121.0282 C7H5O2+ 1 121.0284 -1.7
122.036 C7H6O2+ 1 122.0362 -1.56
133.0646 C9H9O+ 1 133.0648 -1.36
135.0438 C8H7O2+ 1 135.0441 -1.89
148.0517 C9H8O2+ 1 148.0519 -1.29
151.0752 C9H11O2+ 1 151.0754 -1.23
163.0751 C10H11O2+ 1 163.0754 -1.75
180.1015 C10H14NO2+ 1 180.1019 -2.47
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
51.0228 938983.5 3
55.0177 2072681.1 7
79.0541 3056559 11
91.0541 661318.5 2
103.0542 1697401.4 6
105.0697 130116304 489
107.0489 835834.1 3
115.054 718401.3 2
121.0282 1306786.6 4
122.036 2483491 9
133.0646 182966160 688
135.0438 165344272 621
148.0517 439229.8 1
151.0752 4732406.5 17
163.0751 265572336 999
180.1015 602989.1 2
//
