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MassBank Record: KO003658

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: KO003658
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: Orotidine 5'-phosphate
CH$NAME: Orotidylic acid
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 369
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0590000000-cdcb673c9dc627cb3189
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  97.000 69307.0 40
  104.900 69307.0 40
  129.000 19802.0 11
  135.300 133663.5 78
  136.100 64356.5 37
  153.100 514852.0 299
  157.200 54455.5 32
  171.700 9901.0 6
  175.300 138614.0 80
  184.100 19802.0 11
  185.100 29703.0 17
  186.200 34653.5 20
  186.500 19802.0 11
  197.900 9901.0 6
  204.500 14851.5 9
  213.000 19802.0 11
  217.100 9901.0 6
  220.100 54455.5 32
  221.300 44554.5 26
  221.500 34653.5 20
  233.500 24752.5 14
  239.300 1722774.0 999
  264.900 9901.0 6
  275.600 34653.5 20
  292.000 14851.5 9
  309.200 74257.5 43
  352.400 9901.0 6
  369.200 44554.5 26
//

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