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MassBank Record: OUF00321

L-Prolinamide; GC-EI-TOF; MS; n TMS; RT:518.996 sec

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

ACCESSION: OUF00321
RECORD_TITLE: L-Prolinamide; GC-EI-TOF; MS; n TMS; RT:518.996 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$NAME: L-Prolinamide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C18H19N5
CH$EXACT_MASS: 305.16405
CH$SMILES: CN(C4)CCN(C4)C(=C1)n(c32)c(nc(cccc3)2)C(C#N)=C(C)1
CH$IUPAC: InChI=1S/C18H19N5/c1-13-11-17(22-9-7-21(2)8-10-22)23-16-6-4-3-5-15(16)20-18(23)14(13)12-19/h3-6,11H,7-10H2,1-2H3
CH$LINK: CAS 7531-52-4
CH$LINK: CHEMSPIDER 479140
CH$LINK: PUBCHEM CID:550772
CH$LINK: INCHIKEY VNYWJJHYUBPQIA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20338711

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$CHROMATOGRAPHY: RETENTION_INDEX 1435.007
AC$CHROMATOGRAPHY: RETENTION_TIME 518.996 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0006-0900000000-267f6cf12e5f33dbd880
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  85 17 17
  86 14 14
  87 3 3
  88 1 1
  89 1 1
  92 1 1
  93 1 1
  94 1 1
  95 2 2
  96 2 2
  97 2 2
  98 8 8
  99 12 12
  100 65 65
  101 13 13
  102 13 13
  103 3 3
  104 1 1
  105 1 1
  106 1 1
  110 1 1
  111 1 1
  112 2 2
  113 8 8
  114 6 6
  115 21 21
  116 8 8
  117 4 4
  118 1 1
  119 1 1
  124 4 4
  125 1 1
  126 8 8
  127 5 5
  128 5 5
  129 1 1
  130 6 6
  131 8 8
  132 3 3
  133 4 4
  139 1 1
  140 9 9
  141 9 9
  142 999 999
  143 141 141
  144 49 49
  145 4 4
  146 7 7
  147 18 18
  148 3 3
  149 1 1
  153 9 9
  154 2 2
  158 2 2
  167 1 1
  169 5 5
  170 1 1
  174 9 9
  175 1 1
  188 1 1
  215 3 3
  216 9 9
  217 2 2
  243 3 3
//

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