MassBank Record: MSBNK-Waters-WA002040
ACCESSION: MSBNK-Waters-WA002040
RECORD_TITLE: Pipotiazine (oxide); 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$NAME: Pipotiazine (oxide)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H33N3O3S2
CH$EXACT_MASS: 475.19633
CH$SMILES: OCCC(C4)CCN(C4)CCCN(c21)c(c3)c(ccc3S(=O)(=O)N(C)C)Sc(cccc2)1
CH$IUPAC: InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
CH$LINK: CAS
39860-99-6
CH$LINK: INCHIKEY
JOMHSQGEWSNUKU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40192913
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.420 min
AC$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: splash10-006x-0900000000-a0e9b17925eb28d65f7d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
110 20 20
112 110 110
124 118 118
125 12 12
126 12 12
128 86 86
140 12 12
142 999 999
143 67 67
168 16 16
170 427 427
171 39 39
198 12 12
211 39 39
212 39 39
238 35 35
239 35 35
287 39 39
305 12 12
319 59 59
476 47 47
492 16 16
//