MassBank Record: MSBNK-Waters-WA001860
ACCESSION: MSBNK-Waters-WA001860
RECORD_TITLE: Adrenalone; 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$NAME: Adrenalone
CH$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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0002-0900000000-038c3141ad51e704c6f7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
100 16 16
118 376 376
119 16 16
123 90 90
133 27 27
146 999 999
147 98 98
149 55 55
164 176 176
165 12 12
182 27 27
//
system version 2.2.6-SNAPSHOT