ACCESSION: MSBNK-Eawag-EQ371505
RECORD_TITLE: 3,4-Methylenedioxyamphetamine (MDA); LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0a4r-2900000000-7d9cec73d2dd144096d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.63
51.0228 C4H3+ 1 51.0229 -2.28
53.0385 C4H5+ 1 53.0386 -1.26
55.0178 C3H3O+ 1 55.0178 -1.11
65.0384 C5H5+ 1 65.0386 -1.95
77.0384 C6H5+ 1 77.0386 -2.42
79.0541 C6H7+ 1 79.0542 -1.85
81.0335 C5H5O+ 1 81.0335 -0.51
91.0541 C7H7+ 1 91.0542 -0.95
93.0334 C6H5O+ 1 93.0335 -0.98
95.049 C6H7O+ 1 95.0491 -1.38
103.0541 C8H7+ 1 103.0542 -1.13
105.0697 C8H9+ 1 105.0699 -1.4
107.0489 C7H7O+ 1 107.0491 -2.25
111.0439 C6H7O2+ 1 111.0441 -1.04
115.0541 C9H7+ 1 115.0542 -1.36
121.0282 C7H5O2+ 1 121.0284 -1.29
122.036 C7H6O2+ 1 122.0362 -1.56
131.049 C9H7O+ 1 131.0491 -1.08
133.0646 C9H9O+ 1 133.0648 -1.14
135.0438 C8H7O2+ 1 135.0441 -1.67
147.044 C9H7O2+ 1 147.0441 -0.38
148.0516 C9H8O2+ 1 148.0519 -1.69
151.0753 C9H11O2+ 1 151.0754 -0.5
163.0751 C10H11O2+ 1 163.0754 -1.57
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.015 430358.8 1
51.0228 1228363.6 4
53.0385 3583355.5 13
55.0178 12052591 45
65.0384 3363312.8 12
77.0384 11715340 44
79.0541 75327664 285
81.0335 558771.4 2
91.0541 2660775.5 10
93.0334 4716710 17
95.049 12026235 45
103.0541 45411256 172
105.0697 263261552 999
107.0489 1080731.8 4
111.0439 1771267.6 6
115.0541 3638438.2 13
121.0282 2385717.8 9
122.036 5301252 20
131.049 701463 2
133.0646 80130824 304
135.0438 144994832 550
147.044 790782.3 3
148.0516 2253039.8 8
151.0753 757174.9 2
163.0751 9186924 34
//
