ACCESSION: MSBNK-Eawag-EQ371504
RECORD_TITLE: 3,4-Methylenedioxyamphetamine (MDA); LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0a5i-0900000000-5ba589950b29c036e6af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.28
53.0384 C4H5+ 1 53.0386 -2.58
55.0178 C3H3O+ 1 55.0178 -1.29
65.0383 C5H5+ 1 65.0386 -4.25
77.0383 C6H5+ 1 77.0386 -3.98
79.0541 C6H7+ 1 79.0542 -1.85
91.0541 C7H7+ 1 91.0542 -1.5
93.0334 C6H5O+ 1 93.0335 -0.98
95.049 C6H7O+ 1 95.0491 -2.01
103.0541 C8H7+ 1 103.0542 -1.42
105.0697 C8H9+ 1 105.0699 -1.4
107.0489 C7H7O+ 1 107.0491 -2.16
111.0438 C6H7O2+ 1 111.0441 -2.12
115.0541 C9H7+ 1 115.0542 -0.75
121.0282 C7H5O2+ 1 121.0284 -1.45
122.0361 C7H6O2+ 1 122.0362 -1.32
123.0436 C7H7O2+ 1 123.0441 -3.46
131.0491 C9H7O+ 1 131.0491 -0.62
133.0646 C9H9O+ 1 133.0648 -1.29
135.0438 C8H7O2+ 1 135.0441 -1.89
145.0647 C10H9O+ 1 145.0648 -0.91
148.0515 C9H8O2+ 1 148.0519 -2.3
151.0752 C9H11O2+ 1 151.0754 -1.3
163.0751 C10H11O2+ 1 163.0754 -1.57
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
51.0228 956728.1 3
53.0384 727981.6 2
55.0178 6833328 25
65.0383 821205.1 3
77.0383 3254964 11
79.0541 27205822 100
91.0541 1550512 5
93.0334 2123720.2 7
95.049 2343883.5 8
103.0541 16062469 59
105.0697 271695296 999
107.0489 1063558.9 3
111.0438 806308.1 2
115.0541 2447483.5 8
121.0282 1584766.6 5
122.0361 5458170 20
123.0436 344165.6 1
131.0491 469800.7 1
133.0646 177603088 653
135.0438 193504560 711
145.0647 504020.8 1
148.0515 1192720.1 4
151.0752 2766502 10
163.0751 63095424 231
//
