MassBank Record: MCH00019



 Adenosine 5'-triphosphate; LC-ESI-ITFT; MS2; [M-2H]2- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MCH00019
RECORD_TITLE: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS2; [M-2H]2-
DATE: 2016.01.19 (2011.01.06, 2011.08.03)
AUTHORS: Yoshikuni KOsaka Medical Center for Maternal and Child Health, Tajiri MOsaka Medical Center for Maternal and Child Health, Wada YOsaka Medical Center for Maternal and Child Health, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: This record is a MS2 spectrum. Link to the MS spectrum is added in the following comment field.
COMMENT: [MS] MCH00018
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00019.jpg

CH$NAME: Adenosine 5'-triphosphate CH$NAME: ATP CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H16N5O13P3 CH$EXACT_MASS: 506.99575 CH$SMILES: Nc(n3)c(n2)c(nc3)n(c2)[C@]([H])(O1)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)1 CH$IUPAC: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 56-65-5 CH$LINK: CHEBI 15422 CH$LINK: NIKKAJI j10.680A CH$LINK: INCHIKEY ZKHQWZAMYRWXGA-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID6022559 CH$LINK: PUBCHEM CID:5957
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$CHROMATOGRAPHY: RETENTION_TIME 3.073477 min
MS$FOCUSED_ION: BASE_PEAK 426.021942 MS$FOCUSED_ION: PRECURSOR_M/Z 252.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--
PK$SPLASH: splash10-004i-0000900000-f5ffc4694dfd302fd52d PK$ANNOTATION: m/z ion 426.02 [M-H-HPO3]- PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 78.893929 524.452026 59 183.011719 1.383341 1 193.957916 1.086858 1 229.499329 0.550903 1 230.513611 0.528065 1 243.493286 0.583202 1 273.173828 0.629269 1 290.903168 0.972787 1 328.091949 25.553425 3 408.010193 7.754464 1 426.021942 8879.125977 999 //

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