MassBank Record: MSBNK-Waters-WA002802
ACCESSION: MSBNK-Waters-WA002802
RECORD_TITLE: Crimidine; 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$NAME: Crimidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H10ClN3
CH$EXACT_MASS: 171.05633
CH$SMILES: CN(C)c(c1)nc(Cl)nc(C)1
CH$IUPAC: InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3
CH$LINK: CAS
535-89-7
CH$LINK: INCHIKEY
HJIUPFPIEBPYIE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0041800
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.300 min
AC$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-0900000000-7e7462fbd72251c573bc
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
107 161 161
108 16 16
109 274 274
110 12 12
119 78 78
120 8 8
121 24 24
136 286 286
137 20 20
153 55 55
154 255 255
155 16 16
172 999 999
173 78 78
174 325 325
175 24 24
177 51 51
//
system version 2.2.6-SNAPSHOT