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MassBank Record: KO001559

Orotidine 5'-monophosphate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001559
RECORD_TITLE: Orotidine 5'-monophosphate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID O015

CH$NAME: Orotidine 5'-monophosphate
CH$NAME: Orotidylic acid
CH$NAME: Orotidine 5'-phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13N2O11P
CH$EXACT_MASS: 368.02570
CH$SMILES: OC(=O)C(=C2)N(C(=O)NC(=O)2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
CH$IUPAC: InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 2149-82-8
CH$LINK: CHEBI 15842
CH$LINK: KEGG C01103
CH$LINK: NIKKAJI J13.801K
CH$LINK: PUBCHEM SID:4337
CH$LINK: INCHIKEY KYOBSHFOBAOFBF-XVFCMESISA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 367
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0019000000-ac52db7ef58e8929b569
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  59.000 188119.0 6
  79.000 1054456.5 32
  83.900 9901.0 1
  93.100 24752.5 1
  96.900 2960399.0 89
  110.800 222772.5 7
  126.900 44554.5 1
  134.000 29703.0 1
  138.900 252475.5 8
  147.200 54455.5 2
  147.900 54455.5 2
  151.300 480198.5 14
  152.200 346535.0 10
  155.100 69307.0 2
  164.100 24752.5 1
  169.100 74257.5 2
  175.900 64356.5 2
  179.100 14851.5 1
  181.900 44554.5 1
  193.000 292079.5 9
  194.100 242574.5 7
  197.100 14851.5 1
  211.200 3698023.5 111
  232.600 24752.5 1
  235.200 19802.0 1
  237.400 84158.5 3
  249.200 123762.5 4
  255.000 14851.5 1
  257.000 940595.0 28
  261.800 34653.5 1
  269.100 9901.0 1
  280.100 2227725.0 67
  284.600 44554.5 1
  307.000 178218.0 5
  320.700 128713.0 4
  321.300 4356440.0 131
  323.300 33341617.5 999
  329.000 14851.5 1
  330.900 24752.5 1
  366.600 108911.0 3
  367.200 7658423.5 229
//

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