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MassBank Record: OUF00324

L-Saccharopine; GC-EI-TOF; MS; n TMS; RT:950.093 sec

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

ACCESSION: OUF00324
RECORD_TITLE: L-Saccharopine; GC-EI-TOF; MS; n TMS; RT:950.093 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: L-Saccharopine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C11H20N2O6
CH$EXACT_MASS: 276.13214
CH$SMILES: OC(=O)CCC(NCCCCC(N)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
CH$LINK: CAS 997-68-2
CH$LINK: CHEBI 16927
CH$LINK: CHEMSPIDER 141086
CH$LINK: KEGG C00449
CH$LINK: PUBCHEM CID:160556
CH$LINK: INCHIKEY ZDGJAHTZVHVLOT-YUMQZZPRSA-N

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2515.636
AC$CHROMATOGRAPHY: RETENTION_TIME 950.093 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0a4j-0913000000-49fae417f545c42253dd
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  86 57 57
  96 92 92
  98 69 69
  102 135 135
  103 206 206
  112 34 34
  114 75 75
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  133 88 88
  142 112 112
  147 999 999
  148 229 229
  149 210 210
  154 69 69
  155 176 176
  156 603 603
  157 153 153
  158 165 165
  168 165 165
  184 42 42
  208 12 12
  230 75 75
  240 135 135
  241 45 45
  243 14 14
  250 24 24
  253 8 8
  259 22 22
  274 194 194
  285 16 16
  286 4 4
  321 2 2
  357 859 859
  358 505 505
  359 239 239
  366 24 24
  367 16 16
  383 12 12
  389 10 10
  409 16 16
  413 24 24
  414 22 22
  432 30 30
  439 12 12
  459 63 63
  473 4 4
  481 18 18
  482 2 2
  491 2 2
//

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