MassBank Record: MSJ00083

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Imidazol C-Nucleoside Phosphramidite-1; SI-BE; MS; POSITIVE

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

ACCESSION: MSJ00083
RECORD_TITLE: Imidazol C-Nucleoside Phosphramidite-1; SI-BE; MS; POSITIVE
DATE: 2018.12.26
AUTHORS: Mihoyo FUJITAKE* and Shinya HARUSAWA, Osaka University of Pharmaceutical Sciences
LICENSE: CC BY
COPYRIGHT: Mihoyo FUJITAKE and Shinya HARUSAWA, Osaka University of Pharmaceutical Sciences
PUBLICATION: Mihoyo FUJITAKE and Shinya HARUSAWA, Bull. Osaka Univ. Pharm. Sci., 5, 49-57 (2011).
COMMENT: Imidazol C-Nucleoside Phosphramidite-1 consists of phosphoramidite (PA), dimethoxytrityl, and tert-butyldimethylsilyl groups, which are unstable to acidic conditions, and imidazole N-pivaloyloxymethyl group which is decomposed by ammonium ion.
COMMENT: Molecular ratio of PAs/NaCl was approximately 1/6.
COMMENT: Liquid secondary ion mass spectrometry (LSIMS)
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: Imidazol C-Nucleoside Phosphramidite-1
CH$COMPOUND_CLASS: Synthetic compound; imidazole derivative
CH$FORMULA: C50H71N4O9PSi
CH$EXACT_MASS: 930.4728
CH$SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)C2=CN(C=N2)COC(=O)C(C)(C)C)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
CH$IUPAC: InChI=1S/C50H71N4O9PSi/c1-35(2)54(36(3)4)64(60-30-18-29-51)62-45-43(61-44(46(45)63-65(13,14)49(8,9)10)42-31-53(33-52-42)34-58-47(55)48(5,6)7)32-59-50(37-19-16-15-17-20-37,38-21-25-40(56-11)26-22-38)39-23-27-41(57-12)28-24-39/h15-17,19-28,31,33,35-36,43-46H,18,30,32,34H2,1-14H3/t43-,44+,45-,46+,64?/m1/s1
CH$LINK: INCHIKEY SPOBHKTVKNIVGC-BJEMTHGDSA-N
CH$LINK: PUBCHEM CID:101762835

AC$INSTRUMENT: M-4100 (Hitachi, Tokyo, Japan).
AC$INSTRUMENT_TYPE: SI-BE
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION SIMS
AC$MASS_SPECTROMETRY: MATRIX Triethanolamine - 0.9 % NaCl (saline); liquid matrix
AC$MASS_SPECTROMETRY: PRIMARY_ION Cs+
AC$MASS_SPECTROMETRY: PRIMARY_ION_ENERGY 15 keV
AC$MASS_SPECTROMETRY: SECONDARY_ION_ENERGY 6 kV
AC$MASS_SPECTROMETRY: EMISSION_CURRENT 1-5 mA

MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_M/Z 953.4620

PK$SPLASH: splash10-0udi-9228000001-341ceb1f5b6ad279c4d9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41 946925 145
  43 923841 142
  54 1026628 157
  57 4831366 740
  58 625639 96
  64 643744 99
  73 3962022 607
  75 740399 113
  85 532124 82
  117 804027 123
  132 1006262 154
  133 904043 139
  135 600451 92
  159 703480 108
  201 2569031 394
  273 1020416 156
  303 6519402 999
  304 4797598 735
  305 995127 152
  317 305082 47
  318 53782 8
  335 50898 8
  339 50624 8
  351 62550 10
  376 67416 10
  409 64044 10
  411 135791 21
  537 57017 9
  651 174132 27
  839 731577 112
  840 402930 62
  841 125399 19
  953 1312121 201
  954 832983 128
  955 331377 51
  956 87713 13
//