MassBank Record: MSBNK-Waters-WA000463
ACCESSION: MSBNK-Waters-WA000463
RECORD_TITLE: Toloxatone; 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$NAME: Toloxatone
CH$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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0920000000-54629e010c06e46b9804
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
106 24 24
118 35 35
120 999 999
121 59 59
131 16 16
134 161 161
135 12 12
146 102 102
147 12 12
148 20 20
152 39 39
161 16 16
164 55 55
208 372 372
209 27 27
230 16 16
//
system version 2.2.8-SNAPSHOT