ACCESSION: MSBNK-Keio_Univ-KO003657
RECORD_TITLE: Orotidine 5'-monophosphate; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-000i-0394000000-f6c5e9ab25d6064d0c40
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  96.600 39604.0 17
  121.900 34653.5 15
  134.800 34653.5 15
  135.300 29703.0 13
  152.400 158416.0 67
  153.100 475248.0 201
  157.000 34653.5 15
  175.400 19802.0 8
  184.100 133663.5 57
  185.300 94059.5 40
  198.200 19802.0 8
  218.100 19802.0 8
  220.900 64356.5 27
  235.200 19802.0 8
  239.400 2361388.5 999
  247.100 19802.0 8
  257.600 49505.0 21
  261.200 24752.5 10
  277.100 19802.0 8
  283.600 138614.0 59
  287.200 54455.5 23
  299.300 59406.0 25
  305.500 34653.5 15
  309.200 252475.5 107
  333.300 19802.0 8
  336.500 29703.0 13
  337.400 89109.0 38
  352.400 74257.5 31
  369.500 1054456.5 446
//