MassBank Record: MCH00020



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

ACCESSION: MCH00020
RECORD_TITLE: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS2; [M-H]-
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] MCH00020.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 0.908423 min
MS$FOCUSED_ION: BASE_PEAK 408.000305 MS$FOCUSED_ION: PRECURSOR_M/Z 506.000000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0000900000-e9a09b9360491c310280 PK$ANNOTATION: m/z ion 408.00 [M-H-H3PO4]- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 146.760803 0.980184 1 158.863541 938.145447 39 174.988785 56.718353 2 176.868790 847.169678 35 213.986725 133.479233 6 221.040161 3.189743 1 238.968063 76.114944 3 246.315948 2.592528 1 255.020615 2.059480 1 256.818390 1.597428 1 272.997314 801.059082 33 290.948425 4.848598 1 293.975342 1.233919 1 310.121033 33.710808 1 352.952820 49.103123 2 370.934814 461.860779 19 390.057556 4.611422 1 408.000305 23963.912109 999 409.028381 0.884388 1 426.126343 69.098648 3 470.057434 2.051622 1 487.989319 812.386597 34 585.884460 1.093564 1 //

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