MassBank Record: MSBNK-Waters-WA000460
ACCESSION: MSBNK-Waters-WA000460
RECORD_TITLE: Toloxatone; 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$NAME: Toloxatone
CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-067i-0900000000-8d65f6a8ad3d63230417
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
103 59 59
104 255 255
105 157 157
106 682 682
107 106 106
108 20 20
109 102 102
111 27 27
115 35 35
117 59 59
118 999 999
119 121 121
120 521 521
122 27 27
123 12 12
128 39 39
130 509 509
131 118 118
132 431 431
133 55 55
134 78 78
136 12 12
144 39 39
146 27 27
147 35 35
152 12 12
157 12 12
161 12 12
184 12 12
208 51 51
225 31 31
230 24 24
246 27 27
//