ACCESSION: MSBNK-Keio_Univ-KO001734
RECORD_TITLE: Phosphoramidon; 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 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 542
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9101000000-7cff0ab9b41737048aa3
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  58.700 14851.5 1
  78.400 247525.0 14
  79.200 17554473.0 999
  93.100 54455.5 3
  96.000 2400992.5 137
  97.200 2277230.0 130
  116.000 430693.5 25
  121.000 49505.0 3
  128.800 34653.5 2
  129.200 24752.5 1
  134.100 49505.0 3
  135.300 29703.0 2
  139.400 69307.0 4
  142.300 44554.5 3
  144.200 24752.5 1
  159.100 44554.5 3
  162.900 54455.5 3
  164.200 856436.5 49
  169.300 79208.0 5
  178.400 242574.5 14
  179.500 24752.5 1
  188.000 94059.5 5
  191.500 326733.0 19
  192.500 2227725.0 127
  203.300 514852.0 29
  205.000 19802.0 1
  210.100 39604.0 2
  213.300 202970.5 12
  216.900 14851.5 1
  225.200 628713.5 36
  237.400 24752.5 1
  243.200 89109.0 5
  248.500 207921.0 12
  249.100 113861.5 6
  265.300 133663.5 8
  281.500 89109.0 5
  302.800 84158.5 5
  316.700 79208.0 5
  334.500 222772.5 13
  378.400 2158418.0 123
//