ACCESSION: MSBNK-Waters-WA001356
RECORD_TITLE: Acefylline; LC-ESI-Q; MS; POS; 30 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Acefylline
CH$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 POSITIVE
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, 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004i-0900000000-0dbd9b0406020d2941bd
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  100 8 8
  111 110 110
  128 999 999
  129 74 74
  130 16 16
  133 8 8
  146 125 125
  147 12 12
  239 27 27
//