MassBank Record: KO001562

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Orotidine 5'-monophosphate; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001562
RECORD_TITLE: Orotidine 5'-monophosphate; LC-ESI-QQ; MS2; CE:50 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: 368.0257
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$LINK: INCHIKEY KYOBSHFOBAOFBF-XVFCMESISA-N
CH$LINK: KEGG C01103
CH$LINK: NIKKAJI J13.801K
CH$LINK: PUBCHEM SID:4337

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 50 V

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

PK$SPLASH: splash10-004j-9100000000-99a4ed0dd4473727c8f7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  35.0 79208.0 4.0
  42.2 143564.0 7.0
  45.0 29703.0 1.0
  59.0 79208.0 4.0
  67.8 44554.5 2.0
  69.9 79208.0 4.0
  70.4 24752.5 1.0
  77.9 34653.5 2.0
  79.0 2.09109E7 999.0
  82.0 49505.0 2.0
  83.1 59406.0 3.0
  84.8 49505.0 2.0
  87.9 34653.5 2.0
  92.1 29703.0 1.0
  94.9 29703.0 1.0
  97.0 1.08465E7 518.0
  106.3 44554.5 2.0
  107.8 74257.5 4.0
  110.2 79208.0 4.0
  111.2 3014850.0 144.0
  118.3 79208.0 4.0
  120.8 321782.0 15.0
  134.5 39604.0 2.0
  139.1 460396.0 22.0
  148.1 24752.5 1.0
  151.1 455446.0 22.0
  152.0 272278.0 13.0
  162.8 19802.0 1.0
  163.6 34653.5 2.0
  174.7 24752.5 1.0
  192.9 39604.0 2.0
  211.3 99010.0 5.0
//