MassBank Record: MSBNK-Waters-WA002800
ACCESSION: MSBNK-Waters-WA002800
RECORD_TITLE: Crimidine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Crimidine
CH$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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0900000000-d5a9c22c63319d881faf
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
100 59 59
101 8 8
105 12 12
106 8 8
107 999 999
108 129 129
109 541 541
110 43 43
111 12 12
113 16 16
118 12 12
119 165 165
120 172 172
121 98 98
122 16 16
128 51 51
129 20 20
133 16 16
134 31 31
136 192 192
137 12 12
153 27 27
154 102 102
156 12 12
172 341 341
173 12 12
174 106 106
177 12 12
213 8 8
//
system version 2.2.6-SNAPSHOT