MassBank Record: MSBNK-Waters-WA001861
ACCESSION: MSBNK-Waters-WA001861
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; POS; 30 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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-01pk-0900000000-ec552265e18fd38282d2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
100 20 20
118 16 16
122 16 16
123 20 20
130 16 16
133 16 16
146 999 999
147 82 82
164 960 960
165 74 74
182 584 584
183 43 43
//
system version 2.2.6-SNAPSHOT