ACCESSION: MSBNK-Keio_Univ-KO001731
RECORD_TITLE: Phosphoramidon; 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 P122

CH$NAME: Phosphoramidon
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₄N₃O₁₀P
CH$EXACT_MASS: 543.19818
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O
CH$IUPAC: InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
CH$LINK: CAS 36357-77-4
CH$LINK: KEGG C00563
CH$LINK: NIKKAJI J18.388A
CH$LINK: PUBCHEM SID:3843
CH$LINK: INCHIKEY ZPHBZEQOLSRPAK-XLCYBJAPSA-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$FOCUSED_ION: PRECURSOR_M/Z 542
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0002090000-33b035434d6b84041094
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  78.700 14851.5 1
  96.800 113861.5 3
  151.200 44554.5 1
  192.000 84158.5 2
  204.400 14851.5 1
  209.100 14851.5 1
  209.800 24752.5 1
  225.600 64356.5 2
  242.900 34653.5 1
  246.300 94059.5 2
  259.100 108911.0 3
  260.100 24752.5 1
  273.400 29703.0 1
  308.100 19802.0 1
  320.300 247525.0 6
  321.000 34653.5 1
  336.800 19802.0 1
  362.100 39604.0 1
  363.100 49505.0 1
  378.500 8717830.5 217
  389.200 79208.0 2
  392.200 133663.5 3
  395.300 19802.0 1
  396.300 1663368.0 41
  460.300 34653.5 1
  481.900 64356.5 2
  542.500 40148555.0 999
//