ACCESSION: MSBNK-Eawag-EQ371509
RECORD_TITLE: 3,4-Methylenedioxyamphetamine (MDA); LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0udi-9100000000-38f4dd19df31aa785f14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 -0.77
53.0385 C4H5+ 1 53.0386 -0.69
53.9973 C2NO+ 1 53.9974 -1.67
55.0178 C3H3O+ 1 55.0178 -1.11
62.015 C5H2+ 1 62.0151 -1.96
63.0228 C5H3+ 1 63.0229 -1.21
64.0307 C5H4+ 1 64.0308 -1.27
65.0385 C5H5+ 1 65.0386 -1.33
66.0463 C5H6+ 1 66.0464 -1.08
67.0542 C5H7+ 1 67.0542 -0.99
67.9892 C3O2+ 1 67.9893 -1.19
68.9969 C3HO2+ 1 68.9971 -2.69
75.0228 C6H3+ 1 75.0229 -1.15
77.0384 C6H5+ 1 77.0386 -1.9
78.0463 C6H6+ 1 78.0464 -1.17
79.0541 C6H7+ 1 79.0542 -1.48
81.0334 C5H5O+ 1 81.0335 -1.62
89.0385 C7H5+ 1 89.0386 -1.31
90.0464 C7H6+ 1 90.0464 -0.57
91.0542 C7H7+ 1 91.0542 -0.84
94.0412 C6H6O+ 1 94.0413 -1.24
95.049 C6H7O+ 1 95.0491 -1.07
102.0463 C8H6+ 1 102.0464 -0.6
103.0541 C8H7+ 1 103.0542 -1.33
104.0617 C8H8+ 1 104.0621 -3
105.0446 C6H5N2+ 1 105.0447 -0.9
106.0416 C7H6O+ 1 106.0413 2.39
115.0541 C9H7+ 1 115.0542 -1.54
118.0411 C8H6O+ 1 118.0413 -1.58
121.0282 C7H5O2+ 1 121.0284 -1.45
135.0436 C8H7O2+ 1 135.0441 -3.6
147.0438 C9H7O2+ 1 147.0441 -1.54
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.0151 23811512 390
51.0229 60985460 999
53.0022 2262333.5 37
53.0385 14249211 233
53.9973 341977.3 5
55.0178 1530326.2 25
62.015 661265.1 10
63.0228 4122086.5 67
64.0307 736364.5 12
65.0021 2092776.25 34
65.0385 15638418 256
66.0463 1182847.1 19
67.0542 333146.8 5
67.9892 75887.8 1
68.9969 128257.9 2
75.0228 977863.8 16
77.0384 33982268 556
78.0463 1684452.1 27
79.0541 9823781 160
81.0334 1332155.1 21
89.0385 8595349 140
90.0464 321585.9 5
91.0542 3120524.5 51
94.0412 495643 8
95.049 37879208 620
102.0463 1147005.6 18
103.0541 5099449.5 83
104.0617 118900.2 1
105.0446 26000854 425
106.0416 83381.4 1
115.0541 338468.7 5
118.0411 111583.1 1
121.0282 1835423.8 30
135.0436 161828.9 2
147.0438 892746 14
//
