ACCESSION: MSBNK-RIKEN-PR010067
RECORD_TITLE: L-(-)-Proline; GC-EI-TOF; MS; 2 TMS; BP:142
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: L-Proline
CH$NAME: 2-Pyrrolidinecarboxylic acid
CH$NAME: L-(-)-Proline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₂
CH$EXACT_MASS: 115.06333
CH$SMILES: OC(=O)C([H])(C1)NCC1
CH$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$LINK: CHEMPDB PRO
CH$LINK: KEGG C00148
CH$LINK: NIKKAJI J9.117K
CH$LINK: PUBCHEM 3448
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID5044021

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$CHROMATOGRAPHY: RETENTION_INDEX 1294.1
AC$CHROMATOGRAPHY: RETENTION_TIME 313.801 sec

MS$FOCUSED_ION: BASE_PEAK 142
MS$FOCUSED_ION: DERIVATIVE_FORM C11H25NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 259.14238
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-006x-8900000000-b31beabb1ed6235e7145
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  60 10 10
  61 13 13
  62 1 1
  63 1 1
  64 1 1
  65 1 1
  66 55 55
  67 10 10
  68 4 4
  69 10 10
  70 50 50
  71 14 14
  72 55 55
  73 951 951
  74 79 79
  75 66 66
  76 5 5
  77 14 14
  78 1 1
  79 4 4
  80 6 6
  81 1 1
  82 3 3
  83 4 4
  84 13 13
  85 9 9
  86 9 9
  87 4 4
  88 1 1
  89 1 1
  92 1 1
  93 1 1
  94 1 1
  95 1 1
  96 3 3
  97 3 3
  98 7 7
  99 12 12
  100 22 22
  101 9 9
  102 5 5
  103 7 7
  104 1 1
  105 2 2
  106 1 1
  107 3 3
  110 1 1
  111 1 1
  112 2 2
  113 10 10
  114 2 2
  115 8 8
  116 2 2
  117 7 7
  118 1 1
  119 2 2
  122 1 1
  124 5 5
  126 3 3
  127 4 4
  128 3 3
  129 2 2
  131 12 12
  132 2 2
  133 15 15
  134 2 2
  135 1 1
  138 1 1
  139 1 1
  140 8 8
  141 5 5
  142 999 999
  143 139 139
  144 43 43
  145 3 3
  147 76 76
  148 12 12
  149 5 5
  154 1 1
  158 1 1
  170 8 8
  171 1 1
  172 2 2
  175 5 5
  176 1 1
  216 53 53
  217 11 11
  218 7 7
  219 1 1
  230 1 1
  244 6 6
  245 1 1
  259 2 2
//