ACCESSION: MSBNK-Osaka_Univ-OUF00495
RECORD_TITLE: alpha-MethylBenzylamine; GC-EI-TOF; MS; n TMS; RT:290.670 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$NAME: a-MethylBenzylamine
CH$NAME: alpha-MethylBenzylamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.08915
CH$SMILES: CC(N)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
CH$LINK: CAS 618-36-0
CH$LINK: CHEBI 670
CH$LINK: CHEMSPIDER 7130
CH$LINK: KEGG C02455
CH$LINK: PUBCHEM CID:7408
CH$LINK: INCHIKEY RQEUFEKYXDPUSK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40862301

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$CHROMATOGRAPHY: RETENTION_INDEX 1055.927
AC$CHROMATOGRAPHY: RETENTION_TIME 290.670 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0900000000-135bdaa3f3418b359765
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  85 3 3
  86 3 3
  87 3 3
  88 1 1
  89 13 13
  90 5 5
  91 34 34
  92 6 6
  93 5 5
  94 1 1
  100 1 1
  102 13 13
  103 50 50
  104 96 96
  105 41 41
  106 999 999
  107 83 83
  108 2 2
  117 2 2
  118 5 5
  119 4 4
  120 45 45
  121 13 13
  147 3 3
  221 3 3
  389 1 1
//