ACCESSION: MSBNK-Osaka_Univ-OUF00047
RECORD_TITLE: L-Homocitrulline; GC-EI-TOF; MS; n TMS; RT:734.864 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$NAME: L-Homocitrulline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₅N₃O₃
CH$EXACT_MASS: 189.11134
CH$SMILES: NC(=O)NCCCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
CH$LINK: CAS 1190-49-4
CH$LINK: CHEBI 17443
CH$LINK: CHEMSPIDER 58582
CH$LINK: KEGG C02427
CH$LINK: PUBCHEM CID:65072
CH$LINK: INCHIKEY XIGSAGMEBXLVJJ-YFKPBYRVSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1905.884
AC$CHROMATOGRAPHY: RETENTION_TIME 734.864 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00di-0900000000-74fcbf67e1025457671a
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  85 53 53
  86 33 33
  87 4 4
  88 4 4
  89 4 4
  90 1 1
  97 14 14
  98 33 33
  99 116 116
  100 130 130
  101 25 25
  102 36 36
  103 20 20
  109 6 6
  110 2 2
  111 2 2
  112 21 21
  113 8 8
  114 33 33
  115 37 37
  116 29 29
  117 13 13
  125 4 4
  126 12 12
  127 24 24
  128 99 99
  129 17 17
  130 18 18
  131 21 21
  132 18 18
  133 37 37
  134 5 5
  135 1 1
  136 1 1
  137 1 1
  139 4 4
  140 4 4
  141 9 9
  142 5 5
  147 87 87
  148 16 16
  149 7 7
  153 14 14
  154 20 20
  155 138 138
  156 55 55
  157 20 20
  158 28 28
  159 3 3
  166 1 1
  167 2 2
  168 8 8
  169 32 32
  170 33 33
  171 999 999
  172 176 176
  173 53 53
  181 4 4
  182 7 7
  183 3 3
  184 5 5
  186 4 4
  187 1 1
  192 2 2
  200 2 2
  206 1 1
  218 27 27
  219 3 3
  227 1 1
  229 2 2
  245 6 6
  254 3 3
  258 1 1
  266 2 2
  269 1 1
  270 99 99
  271 22 22
  272 4 4
  281 1 1
  282 5 5
  283 1 1
  333 1 1
  344 1 1
  363 1 1
  372 2 2
  373 1 1
  387 10 10
  388 5 5
  400 1 1
  420 1 1
  424 1 1
  434 2 2
  440 1 1
  459 2 2
  497 2 2
//