MassBank Record: MCH00019

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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
metabolomics-usi visualisation

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 K, Tajiri M, Wada Y, 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 //