ACCESSION: MSBNK-Eawag-EQ371506
RECORD_TITLE: 3,4-Methylenedioxyamphetamine (MDA); LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a6r-4900000000-56ce80af24db379bcf90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.23
51.0227 C4H3+ 1 51.0229 -4.05
53.0385 C4H5+ 1 53.0386 -1.07
55.0178 C3H3O+ 1 55.0178 -1.11
65.0385 C5H5+ 1 65.0386 -1.48
67.0541 C5H7+ 1 67.0542 -1.89
77.0384 C6H5+ 1 77.0386 -2.16
78.0462 C6H6+ 1 78.0464 -2.46
79.0541 C6H7+ 1 79.0542 -1.85
81.0333 C5H5O+ 1 81.0335 -2.11
91.0541 C7H7+ 1 91.0542 -1.17
93.0334 C6H5O+ 1 93.0335 -0.98
94.0411 C6H6O+ 1 94.0413 -2.62
95.049 C6H7O+ 1 95.0491 -1.28
102.0462 C8H6+ 1 102.0464 -1.98
103.0541 C8H7+ 1 103.0542 -1.23
104.0618 C8H8+ 1 104.0621 -2.13
105.0334 C7H5O+ 1 105.0335 -0.87
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0697 C8H9+ 1 105.0699 -1.4
107.0488 C7H7O+ 1 107.0491 -2.81
111.0439 C6H7O2+ 1 111.0441 -1.22
115.0541 C9H7+ 1 115.0542 -0.84
121.0282 C7H5O2+ 1 121.0284 -1.37
122.0361 C7H6O2+ 1 122.0362 -1.32
131.049 C9H7O+ 1 131.0491 -1.08
133.0646 C9H9O+ 1 133.0648 -1.14
135.0438 C8H7O2+ 1 135.0441 -1.52
147.0439 C9H7O2+ 1 147.0441 -0.99
148.0516 C9H8O2+ 1 148.0519 -1.56
163.0752 C10H11O2+ 1 163.0754 -1.26
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.015 1415280.6 7
51.0227 1903089.6 10
53.0385 9796846 54
55.0178 12028488 67
65.0385 9716369 54
67.0541 419204 2
77.0384 33760276 189
78.0462 195964 1
79.0541 120369072 674
81.0333 1367254.2 7
91.0541 3331087.2 18
93.0334 5700686.5 31
94.0411 217901.6 1
95.049 31463602 176
102.0462 186621.5 1
103.0541 72987928 408
104.0618 721278.9 4
105.0334 9708633 54
105.0446 20257464 113
105.0697 178354992 999
107.0488 1041252.8 5
111.0439 2425369.5 13
115.0541 3862669 21
121.0282 4106503.5 23
122.0361 4213476 23
131.049 613034.2 3
133.0646 25340790 141
135.0438 95149288 532
147.0439 2911266 16
148.0516 2887671.2 16
163.0752 1162223.9 6
//
