MassBank Record: MSBNK-Waters-WA001859
ACCESSION: MSBNK-Waters-WA001859
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Adrenalone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11NO3
CH$EXACT_MASS: 181.07389
CH$SMILES: CNCC(=O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
CH$LINK: CAS
99-45-6
CH$LINK: INCHIKEY
PZMVOUYYNKPMSI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5048710
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.550 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0900000000-b86ce6d047d783b1ab01
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
103 12 12
105 35 35
117 94 94
118 999 999
119 74 74
121 16 16
123 184 184
128 24 24
129 12 12
133 12 12
146 372 372
147 39 39
149 106 106
163 16 16
164 16 16
182 39 39
//
system version 2.2.6-SNAPSHOT