ACCESSION: MSBNK-Eawag-EQ371508
RECORD_TITLE: 3,4-Methylenedioxyamphetamine (MDA); LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0fba-9200000000-9b312e42e8f1bd38d687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -0.72
53.0022 C3HO+ 1 53.0022 -0.4
53.0385 C4H5+ 1 53.0386 -0.69
53.9974 C2NO+ 1 53.9974 -0.93
55.0178 C3H3O+ 1 55.0178 -1.11
62.0149 C5H2+ 1 62.0151 -3.25
63.0228 C5H3+ 1 63.0229 -1.69
64.0307 C5H4+ 1 64.0308 -1.12
65.0385 C5H5+ 1 65.0386 -1.18
66.0463 C5H6+ 1 66.0464 -1.54
67.0542 C5H7+ 1 67.0542 -0.84
67.9892 C3O2+ 1 67.9893 -1.04
68.997 C3HO2+ 1 68.9971 -1.68
75.0228 C6H3+ 1 75.0229 -2.09
77.0384 C6H5+ 1 77.0386 -2.03
78.0463 C6H6+ 1 78.0464 -1.56
79.0541 C6H7+ 1 79.0542 -1.73
81.0334 C5H5O+ 1 81.0335 -1.37
89.0384 C7H5+ 1 89.0386 -1.65
90.0463 C7H6+ 1 90.0464 -1.02
91.0541 C7H7+ 1 91.0542 -1.17
93.0333 C6H5O+ 1 93.0335 -2.27
94.0412 C6H6O+ 1 94.0413 -0.92
95.049 C6H7O+ 1 95.0491 -1.28
102.0463 C8H6+ 1 102.0464 -1.49
103.0541 C8H7+ 1 103.0542 -1.33
104.0618 C8H8+ 1 104.0621 -2.51
105.0334 C7H5O+ 1 105.0335 -0.96
105.0446 C6H5N2+ 1 105.0447 -1.09
105.0697 C8H9+ 1 105.0699 -1.21
107.049 C7H7O+ 1 107.0491 -1.6
111.044 C6H7O2+ 1 111.0441 -0.14
115.0541 C9H7+ 1 115.0542 -1.27
118.0411 C8H6O+ 1 118.0413 -1.49
121.0283 C7H5O2+ 1 121.0284 -1.2
131.0494 C9H7O+ 1 131.0491 1.59
135.0438 C8H7O2+ 1 135.0441 -1.52
147.0439 C9H7O2+ 1 147.0441 -1.2
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 17317404 283
51.0229 35151372 575
53.0022 1148924.6 18
53.0385 21463008 351
53.9974 82862.5 1
55.0178 3890559 63
62.0149 163786.1 2
63.0228 1508799.1 24
64.0307 442595.6 7
65.0385 22643094 370
66.0463 1130516.4 18
67.0542 695553.6 11
67.9892 145528.1 2
68.997 120415 1
75.0228 203167.3 3
77.0384 60988396 999
78.0463 1548086.4 25
79.0541 38532324 631
81.0334 2461132.8 40
89.0384 5605413.5 91
90.0463 797132.4 13
91.0541 4938785.5 80
93.0333 172357.7 2
94.0412 852447.4 13
95.049 60888200 997
102.0463 1463573.9 23
103.0541 19840874 324
104.0618 644347 10
105.0334 2918025.8 47
105.0446 41440928 678
105.0697 3202048 52
107.049 193102.5 3
111.044 138596.1 2
115.0541 1103100.2 18
118.0411 153294.6 2
121.0283 4441631.5 72
131.0494 85679.3 1
135.0438 2074991.9 33
147.0439 4198685 68
//
