MassBank Record: MSBNK-Waters-WA001358
ACCESSION: MSBNK-Waters-WA001358
RECORD_TITLE: Acefylline; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Acefylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10N4O4
CH$EXACT_MASS: 238.07020
CH$SMILES: OC(=O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
CH$LINK: CAS
652-37-9
CH$LINK: INCHIKEY
HCYFGRCYSCXKNQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6057796
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 2.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-000l-0950000000-bec7f9fba5e74b1db611
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
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113 39 39
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253 20 20
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256 35 35
258 74 74
//
system version 2.2.6-SNAPSHOT