MassBank Record: MCH00020

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Adenosine 5'-triphosphate; LC-ESI-ITFT; MS2; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MCH00020
RECORD_TITLE: Adenosine 5'-triphosphate; LC-ESI-ITFT; MS2; [M-H]-
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] 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
//