MassBank Record: MSBNK-Waters-WA002041
ACCESSION: MSBNK-Waters-WA002041
RECORD_TITLE: Pipotiazine (oxide); 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$NAME: Pipotiazine (oxide)
CH$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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-006x-0900100000-78967d12aa0a76f145b5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
112 59 59
124 67 67
126 12 12
128 63 63
140 12 12
142 999 999
143 71 71
168 12 12
170 960 960
171 90 90
212 27 27
238 39 39
239 31 31
319 63 63
476 196 196
477 43 43
478 24 24
492 67 67
493 16 16
//