ACCESSION: MSBNK-Keio_Univ-KO001732
RECORD_TITLE: Phosphoramidon; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-004i-0009010000-69688f69a2a7bcbc5163
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  78.900 1163367.5 40
  93.100 29703.0 1
  95.600 44554.5 2
  96.100 232673.5 8
  97.100 1861388.0 63
  151.300 54455.5 2
  160.700 39604.0 1
  164.100 49505.0 2
  168.100 34653.5 1
  178.000 34653.5 1
  179.100 39604.0 1
  188.500 74257.5 3
  192.100 900991.0 31
  203.300 128713.0 4
  210.200 138614.0 5
  210.500 29703.0 1
  225.200 440594.5 15
  242.400 49505.0 2
  243.000 366337.0 12
  246.500 84158.5 3
  259.400 232673.5 8
  260.600 44554.5 2
  263.400 19802.0 1
  265.600 24752.5 1
  272.500 14851.5 1
  280.900 44554.5 2
  289.900 29703.0 1
  298.500 24752.5 1
  298.900 9901.0 1
  302.100 69307.0 2
  320.400 207921.0 7
  320.800 39604.0 1
  333.300 29703.0 1
  360.400 19802.0 1
  378.500 29326762.0 999
  389.400 29703.0 1
  396.600 1316833.0 45
  416.900 9901.0 1
  542.500 4158420.0 142
//