ACCESSION: MSBNK-Osaka_Univ-OUF01006
RECORD_TITLE: L-Proline; GC-EI-QQ; MS; 2 TBDMS; RT:674.82 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$NAME: L-Proline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₂
CH$EXACT_MASS: 115.06333
CH$SMILES: OC(=O)C(C1)NCC1
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 147-85-3
CH$LINK: CHEBI 17203
CH$LINK: KEGG C00148
CH$LINK: KNAPSACK C00001388
CH$LINK: NIKKAJI J9.117K
CH$LINK: PUBCHEM 3448
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID5044021

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7896A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 1760
AC$CHROMATOGRAPHY: RETENTION_TIME 674.82 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C17H37NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 343.23628
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-001i-1920000000-09006ee4e7a137d8a45a
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  55 1 1
  56 2 2
  57 6 6
  58 3 3
  59 16 16
  60 1 1
  61 1 1
  66 4 4
  68 2 2
  69 1 1
  70 12 12
  71 2 2
  73 199 199
  74 17 17
  75 18 18
  76 1 1
  80 2 2
  83 1 1
  84 2 2
  85 5 5
  86 3 3
  87 1 1
  97 1 1
  98 3 3
  99 9 9
  100 10 10
  102 1 1
  103 3 3
  105 2 2
  107 2 2
  112 2 2
  113 2 2
  115 8 8
  116 1 1
  117 7 7
  118 1 1
  119 5 5
  124 1 1
  126 7 7
  127 14 14
  128 12 12
  129 3 3
  131 7 7
  132 4 4
  133 29 29
  134 4 4
  135 2 2
  140 1 1
  142 2 2
  143 2 2
  144 2 2
  145 2 2
  147 124 124
  148 19 19
  149 10 10
  150 1 1
  154 3 3
  155 2 2
  156 2 2
  157 1 1
  158 2 2
  159 3 3
  160 1 1
  168 4 4
  169 1 1
  170 3 3
  172 2 2
  173 4 4
  174 2 2
  182 4 4
  184 999 999
  185 184 184
  186 52 52
  187 5 5
  189 2 2
  196 2 2
  198 2 2
  200 5 5
  201 2 2
  202 1 1
  212 2 2
  217 3 3
  228 2 2
  230 1 1
  258 155 155
  259 37 37
  260 14 14
  261 2 2
  286 123 123
  287 30 30
  288 12 12
  289 2 2
  300 3 3
  328 5 5
  329 1 1
//