MassBank Record: MSBNK-Waters-WA000461
ACCESSION: MSBNK-Waters-WA000461
RECORD_TITLE: Toloxatone; 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$NAME: Toloxatone
CH$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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-05gi-0900000000-bce088fc3c4d6ba700fe
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
103 27 27
104 59 59
105 86 86
106 407 407
107 67 67
108 27 27
109 137 137
111 16 16
115 12 12
118 415 415
119 59 59
120 999 999
121 55 55
122 16 16
130 153 153
131 145 145
132 231 231
133 20 20
134 161 161
135 16 16
144 31 31
146 39 39
147 51 51
161 24 24
166 12 12
208 31 31
225 12 12
230 12 12
246 16 16
//
system version 2.2.8-SNAPSHOT