MassBank Record: MSBNK-Waters-WA001857
ACCESSION: MSBNK-Waters-WA001857
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; POS; 90 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0900000000-dec616f875addbade067
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101 12 12
102 31 31
103 353 353
104 43 43
105 59 59
106 20 20
110 20 20
116 24 24
117 999 999
118 482 482
119 43 43
120 39 39
121 27 27
123 35 35
127 20 20
128 16 16
129 24 24
130 24 24
131 20 20
134 16 16
144 12 12
146 51 51
149 20 20
182 208 208
183 12 12
//
system version 2.2.6-SNAPSHOT