MassBank Record: MSBNK-Waters-WA001667
ACCESSION: MSBNK-Waters-WA001667
RECORD_TITLE: 8-Chlorotheophylline; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: 8-Chlorotheophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7ClN4O2
CH$EXACT_MASS: 214.02575
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
CH$IUPAC: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
CH$LINK: CAS
85-18-7
CH$LINK: INCHIKEY
RYIGNEOBDRVTHA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5043764
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.030 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0api-0920000000-ffcc9bcd5fdfaec9f4d1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
101 8 8
102 8 8
103 55 55
104 8 8
105 27 27
106 8 8
107 20 20
110 16 16
113 8 8
115 12 12
116 8 8
119 8 8
121 8 8
122 372 372
123 16 16
125 8 8
126 8 8
128 8 8
130 462 462
132 196 196
135 39 39
141 12 12
142 27 27
143 12 12
144 20 20
152 8 8
156 12 12
158 999 999
160 431 431
161 27 27
165 12 12
171 86 86
173 24 24
176 71 71
178 27 27
183 8 8
197 20 20
200 8 8
201 35 35
207 8 8
215 466 466
216 20 20
217 231 231
218 20 20
230 8 8
//
system version 2.2.6-SNAPSHOT