MassBank Record: OUF00496

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alpha-MethylBenzylamine; GC-EI-TOF; MS; n TMS; RT:395.658 sec

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

ACCESSION: OUF00496
RECORD_TITLE: alpha-MethylBenzylamine; GC-EI-TOF; MS; n TMS; RT:395.658 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$NAME: alpha-MethylBenzylamine
CH$NAME: a-MethylBenzylamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H11N
CH$EXACT_MASS: 121.0891500000000036152414395473897457122802734375
CH$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$LINK: COMPTOX DTXSID40862301
CH$LINK: INCHIKEY RQEUFEKYXDPUSK-UHFFFAOYSA-N
CH$LINK: KEGG C02455
CH$LINK: PUBCHEM 7408

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$CHROMATOGRAPHY: RETENTION_INDEX 1217.746
AC$CHROMATOGRAPHY: RETENTION_TIME 395.658 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-004i-0900000000-2a4fe768d40a2f4f0d72
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  85 3 3
  86 15 15
  87 3 3
  88 2 2
  89 21 21
  90 6 6
  91 49 49
  92 8 8
  93 15 15
  94 3 3
  95 4 4
  96 2 2
  98 3 3
  99 1 1
  100 48 48
  101 7 7
  102 13 13
  103 79 79
  104 94 94
  105 110 110
  106 57 57
  107 21 21
  108 3 3
  109 4 4
  110 1 1
  114 10 10
  115 10 10
  116 95 95
  117 21 21
  118 16 16
  119 24 24
  120 27 27
  121 19 19
  122 3 3
  123 1 1
  129 1 1
  130 3 3
  131 7 7
  132 25 25
  133 18 18
  134 7 7
  135 338 338
  136 50 50
  137 14 14
  138 1 1
  143 2 2
  144 1 1
  145 22 22
  146 16 16
  147 8 8
  148 9 9
  149 3 3
  150 1 1
  159 9 9
  160 7 7
  161 25 25
  162 34 34
  163 7 7
  164 2 2
  174 1 1
  176 26 26
  177 8 8
  178 999 999
  179 166 166
  180 47 47
  181 5 5
  190 1 1
  191 1 1
  192 8 8
  193 6 6
//