ACCESSION: MSBNK-Osaka_Univ-OUF00473
RECORD_TITLE: trans-4-Hydroxy-L-proline; GC-EI-TOF; MS; n TMS; RT:560.844 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$NAME: trans-4-Hydroxy-L-proline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.05824
CH$SMILES: [H]C(O)(C1)CC([H])(N1)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
CH$LINK: CAS 51-35-4
CH$LINK: CHEBI 18095
CH$LINK: CHEMSPIDER 5605
CH$LINK: KEGG C01157
CH$LINK: PUBCHEM CID:5810
CH$LINK: INCHIKEY PMMYEEVYMWASQN-DMTCNVIQSA-N
CH$LINK: COMPTOX DTXSID10883225

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$CHROMATOGRAPHY: RETENTION_INDEX 1516.532
AC$CHROMATOGRAPHY: RETENTION_TIME 560.844 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000x-0950000000-c46b5bba0f41001e3c18
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  85 24 24
  86 27 27
  87 15 15
  88 6 6
  89 14 14
  90 2 2
  91 1 1
  92 2 2
  93 2 2
  94 7 7
  95 6 6
  96 11 11
  97 11 11
  98 17 17
  99 22 22
  100 60 60
  101 55 55
  102 16 16
  103 30 30
  104 4 4
  105 10 10
  106 2 2
  107 1 1
  108 3 3
  109 2 2
  110 4 4
  111 11 11
  112 14 14
  113 21 21
  114 13 13
  115 22 22
  116 23 23
  117 25 25
  118 6 6
  119 14 14
  120 2 2
  121 1 1
  122 1 1
  124 42 42
  125 7 7
  126 12 12
  127 3 3
  128 11 11
  129 40 40
  130 10 10
  131 45 45
  132 12 12
  133 94 94
  134 16 16
  135 9 9
  136 2 2
  138 6 6
  139 17 17
  140 986 986
  141 142 142
  142 115 115
  143 20 20
  144 6 6
  145 3 3
  146 2 2
  147 243 243
  148 39 39
  149 34 34
  150 5 5
  151 2 2
  152 5 5
  153 1 1
  154 2 2
  155 1 1
  156 10 10
  157 5 5
  158 51 51
  159 10 10
  160 3 3
  161 1 1
  166 5 5
  167 1 1
  168 3 3
  169 1 1
  170 14 14
  171 3 3
  172 12 12
  173 4 4
  174 4 4
  175 8 8
  176 2 2
  177 3 3
  178 1 1
  179 1 1
  182 4 4
  183 1 1
  184 1 1
  185 1 1
  186 2 2
  187 7 7
  188 22 22
  189 8 8
  190 4 4
  191 4 4
  192 1 1
  196 2 2
  197 1 1
  198 3 3
  199 1 1
  200 3 3
  201 1 1
  202 1 1
  203 3 3
  204 1 1
  205 1 1
  212 1 1
  214 31 31
  215 8 8
  216 10 10
  217 2 2
  218 3 3
  219 1 1
  221 1 1
  228 12 12
  229 8 8
  230 999 999
  231 223 223
  232 95 95
  233 16 16
  234 3 3
  240 5 5
  242 2 2
  244 1 1
  255 1 1
  258 1 1
  259 1 1
  260 4 4
  304 29 29
  305 11 11
  306 5 5
  307 1 1
  332 18 18
  333 7 7
  334 2 2
//