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MassBank Record: KO001561

Orotidine 5'-monophosphate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001561
RECORD_TITLE: Orotidine 5'-monophosphate; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-004j-9200000000-19e8c2948f89cf43f2ba
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  35.000 69307.0 4
  41.800 99010.0 6
  59.200 188119.0 10
  71.100 19802.0 1
  78.900 17930711.0 999
  83.200 24752.5 1
  92.900 24752.5 1
  96.900 15202985.5 847
  105.900 14851.5 1
  110.000 84158.5 5
  111.100 4267331.0 238
  117.900 29703.0 2
  121.200 262376.5 15
  127.800 34653.5 2
  128.700 24752.5 1
  135.600 49505.0 3
  136.200 89109.0 5
  139.000 1574259.0 88
  140.300 39604.0 2
  146.000 49505.0 3
  146.700 39604.0 2
  147.900 99010.0 6
  151.300 1861388.0 104
  152.300 1094060.5 61
  155.400 59406.0 3
  163.300 74257.5 4
  163.900 217822.0 12
  169.300 74257.5 4
  176.100 158416.0 9
  179.400 29703.0 2
  193.400 282178.5 16
  197.400 34653.5 2
  211.300 668317.5 37
  280.300 89109.0 5
  323.500 49505.0 3
//

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