MassBank Record: MSBNK-Waters-WA000403
ACCESSION: MSBNK-Waters-WA000403
RECORD_TITLE: MDA; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: MDA
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.09463
CH$SMILES: CC(N)Cc(c1)cc(O2)c(OC2)c1
CH$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: INCHIKEY
NGBBVGZWCFBOGO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40859958
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 9.800 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0bu9-0900000000-525ad215a809307aa644
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
77 102 102
79 141 141
82 8 8
90 43 43
91 8 8
93 16 16
95 12 12
99 8 8
100 8 8
103 63 63
105 999 999
106 90 90
107 8 8
108 20 20
115 12 12
121 24 24
122 24 24
126 12 12
133 650 650
135 787 787
136 67 67
137 8 8
141 24 24
144 12 12
149 82 82
158 12 12
163 564 564
164 63 63
165 8 8
180 55 55
181 8 8
196 8 8
198 16 16
//