ACCESSION: MSBNK-Keio_Univ-KO001733
RECORD_TITLE: Phosphoramidon; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-004i-8119000000-e07758fccb5a6b44deb1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  63.500 9901.0 1
  79.000 8539612.5 604
  93.300 39604.0 3
  96.100 1663368.0 118
  97.100 3044557.5 215
  115.800 19802.0 1
  131.200 44554.5 3
  138.700 34653.5 2
  143.800 9901.0 1
  151.400 49505.0 4
  159.200 29703.0 2
  160.800 24752.5 2
  164.400 386139.0 27
  169.600 39604.0 3
  178.200 138614.0 10
  188.400 138614.0 10
  188.800 34653.5 2
  191.500 64356.5 5
  192.200 2054457.5 145
  200.900 39604.0 3
  203.200 381188.5 27
  210.200 84158.5 6
  213.000 49505.0 4
  218.900 19802.0 1
  225.300 831684.0 59
  243.300 336634.0 24
  246.700 24752.5 2
  248.100 64356.5 5
  249.100 257426.0 18
  259.400 74257.5 5
  260.100 44554.5 3
  261.100 24752.5 2
  265.000 49505.0 4
  281.300 74257.5 5
  302.400 128713.0 9
  310.800 19802.0 1
  316.400 59406.0 4
  320.100 39604.0 3
  320.500 29703.0 2
  334.800 123762.5 9
  338.000 9901.0 1
  340.200 19802.0 1
  378.300 14118826.0 999
  542.600 49505.0 4
//