MassBank Record: MSBNK-RIKEN_NPDepo-NGA00786
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00786
RECORD_TITLE: Adenosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Formula(Parent): C10H13N5O4
COMMENT: Bottle Name:Adenosine
COMMENT: PRIME Parent Name:Adenosine
COMMENT: PRIME in-house No.:0040 R0018, Purines
CH$NAME: Ado
CH$NAME: Ade-Rib
CH$NAME: 9-beta-D-Ribofuranosyladenine
CH$NAME: Adenine riboside
CH$NAME: Adenyldeoxyriboside
CH$NAME: Sandesin
CH$NAME: Boniton
CH$NAME: Myocol
CH$NAME: Nucleocardyl
CH$NAME: Adenocard
CH$NAME: Adenosine
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C10H13N5O4
CH$EXACT_MASS: 267.2462
CH$SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS
58-61-7
CH$LINK: CHEMSPIDER
54923
CH$LINK: INCHIKEY
OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: COMPTOX
DTXSID1022558
CH$LINK: PUBCHEM
CID:60961
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0900000000-4228b11ec0b0b806a62c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
135.2 0.54 0
135.3 1.9 1
135.4 4.81 4
135.5 9.9 9
135.6 18.56 18
135.7 32.83 32
135.8 53.16 53
135.9 75.64 75
136.0 92.98 92
136.1 100.0 99
136.2 96.61 96
136.3 84.25 84
136.4 63.12 63
136.5 36.21 36
136.6 12.11 12
136.7 0.47 0
267.6 1.69 1
267.7 2.97 2
267.8 5.12 5
267.9 7.73 7
268.0 9.96 9
268.1 11.23 11
268.2 11.41 11
268.3 10.35 10
268.4 7.91 7
268.5 4.56 4
268.6 1.53 1
//
system version 2.2.8-SNAPSHOT