MassBank Record: MSBNK-Waters-WA001858
ACCESSION: MSBNK-Waters-WA001858
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0900000000-fd0c36d7c4f6b14c92eb
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
101 12 12
103 157 157
105 102 102
106 20 20
110 20 20
116 27 27
117 670 670
118 999 999
119 106 106
120 31 31
121 27 27
123 137 137
128 35 35
129 20 20
131 16 16
132 16 16
146 90 90
147 20 20
149 90 90
182 94 94
//