MassBank Record: MSBNK-Waters-WA000462
ACCESSION: MSBNK-Waters-WA000462
RECORD_TITLE: Toloxatone; 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$NAME: Toloxatone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13NO3
CH$EXACT_MASS: 207.08954
CH$SMILES: OCC(O2)CN(C(=O)2)c(c1)cc(C)cc1
CH$IUPAC: InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3
CH$LINK: CAS
29218-27-7
CH$LINK: INCHIKEY
MXUNKHLAEDCYJL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40865478
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.590 min
AC$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: splash10-00di-0900000000-1c5c3c9ec6ad0527065b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
106 149 149
107 20 20
108 20 20
109 55 55
118 125 125
120 999 999
121 31 31
131 71 71
132 51 51
134 215 215
135 12 12
146 74 74
147 35 35
152 20 20
161 16 16
164 12 12
208 47 47
//