ACCESSION: MSBNK-Waters-WA001206
RECORD_TITLE: Acyclovir; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.09.27)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Acyclovir
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁N₅O₃
CH$EXACT_MASS: 225.08619
CH$SMILES: OCCOCn(c2)c(N1)c(n2)C(=O)N=C(N)1
CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
CH$LINK: CAS 59277-89-3
CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022556

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 2.500 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 15 V

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

PK$SPLASH: splash10-004i-0490100000-1f44abb893cbcc983832
PK$ANNOTATION: m/z type
  226 [M+H]+
  248 [M+Na]+
  264 [M+K]+
  451 [2M+H]+
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  102 165 165
  130 129 129
  139 35 35
  152 161 161
  162 24 24
  163 16 16
  214 8 8
  226 999 999
  227 59 59
  248 8 8
  264 35 35
  451 94 94
  452 8 8
  473 8 8
  489 16 16
//