MassBank Record: MSBNK-Keio_Univ-KO000139
ACCESSION: MSBNK-Keio_Univ-KO000139
RECORD_TITLE: Acyclovir; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A071
CH$NAME: Acyclovir
CH$NAME: Aciclovir
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$LINK: KEGG
C06810
CH$LINK: NIKKAJI
J11.247J
CH$LINK: PUBCHEM
SID:9029
CH$LINK: INCHIKEY
MKUXAQIIEYXACX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1022556
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 224
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0290000000-9410504409e66bcd08f9
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
59.100 59406.0 2
80.800 14851.5 1
92.200 178218.0 5
93.100 24752.5 1
106.700 64356.5 2
108.100 138614.0 4
118.900 173267.5 5
119.400 212871.5 6
125.100 54455.5 2
133.200 133663.5 4
134.900 297030.0 9
140.700 49505.0 1
142.000 123762.5 4
150.100 3198023.0 95
151.600 24752.5 1
162.000 2376240.0 71
163.900 24752.5 1
179.600 34653.5 1
181.300 168317.0 5
182.000 519802.5 15
206.300 29703.0 1
222.300 59406.0 2
224.200 33628746.5 999
//
system version 2.2.6-SNAPSHOT