ACCESSION: MSBNK-Eawag-EQ371507
RECORD_TITLE: 3,4-Methylenedioxyamphetamine (MDA); LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0fb9-9500000000-7c78e7d8dc85b9c6aa0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -0.91
53.0385 C4H5+ 1 53.0386 -0.88
55.0178 C3H3O+ 1 55.0178 -1.11
63.0228 C5H3+ 1 63.0229 -1.69
65.0385 C5H5+ 1 65.0386 -1.33
66.0462 C5H6+ 1 66.0464 -2.6
67.0541 C5H7+ 1 67.0542 -1.74
68.997 C3HO2+ 1 68.9971 -1.82
77.0384 C6H5+ 1 77.0386 -2.03
78.0463 C6H6+ 1 78.0464 -1.81
79.0541 C6H7+ 1 79.0542 -1.85
81.0334 C5H5O+ 1 81.0335 -1.62
89.0384 C7H5+ 1 89.0386 -1.65
90.0463 C7H6+ 1 90.0464 -0.91
91.0541 C7H7+ 1 91.0542 -1.17
93.0334 C6H5O+ 1 93.0335 -0.87
94.0412 C6H6O+ 1 94.0413 -1.24
95.049 C6H7O+ 1 95.0491 -1.28
102.0463 C8H6+ 1 102.0464 -1.09
103.0541 C8H7+ 1 103.0542 -1.23
104.0619 C8H8+ 1 104.0621 -1.94
105.0334 C7H5O+ 1 105.0335 -1.15
105.0446 C6H5N2+ 1 105.0447 -1.19
105.0697 C8H9+ 1 105.0699 -1.3
106.0416 C7H6O+ 1 106.0413 2.2
107.049 C7H7O+ 1 107.0491 -1.6
111.0438 C6H7O2+ 1 111.0441 -2.39
115.0541 C9H7+ 1 115.0542 -1.27
118.0411 C8H6O+ 1 118.0413 -1.66
121.0282 C7H5O2+ 1 121.0284 -1.45
122.0361 C7H6O2+ 1 122.0362 -1.48
131.0492 C9H7O+ 1 131.0491 0.14
133.0646 C9H9O+ 1 133.0648 -1.59
135.0439 C8H7O2+ 1 135.0441 -1.45
147.0439 C9H7O2+ 1 147.0441 -1.33
148.0517 C9H8O2+ 1 148.0519 -1.09
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.0151 6789612 70
51.0229 9727833 101
53.0385 23329934 243
55.0178 7492824.5 78
63.0228 210088.9 2
65.0385 20659088 215
66.0462 633551.3 6
67.0541 773546.1 8
68.997 150404.8 1
77.0384 67131488 701
78.0463 1278397.8 13
79.0541 95558232 999
81.0334 2742074 28
89.0384 1824117.1 19
90.0463 610096.6 6
91.0541 3893626.5 40
93.0334 2189737.5 22
94.0412 767783.1 8
95.049 66349064 693
102.0463 1602787.2 16
103.0541 55873808 584
104.0619 965864.9 10
105.0334 8499143 88
105.0446 44198868 462
105.0697 33440108 349
106.0416 208950 2
107.049 756759.6 7
111.0438 786718.7 8
115.0541 2531769 26
118.0411 200687.2 2
121.0282 6134221 64
122.0361 1048235.2 10
131.0492 170415.4 1
133.0646 1020162.2 10
135.0439 19794508 206
147.0439 7770656.5 81
148.0517 955034.6 9
//
