ACCESSION: MSBNK-Osaka_MCHRI-MCH00019
RECORD_TITLE: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS2; [M-2H]2-
DATE: 2016.01.19 (Created 2011.01.06, modified 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
//