ACCESSION: MSBNK-MSSJ-MSJ02354
RECORD_TITLE: N-Methyl-L-alanine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS
DATE: 2022.09.30
AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data is 2201a5M2_ei.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 200 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 232.11891.

CH$NAME: N-Methyl-L-alanine
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.0633285
CH$SMILES: C[C@@H](C(=O)O)NC
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
CH$LINK: CHEMSPIDER 4450824
CH$LINK: INCHIKEY GDFAOVXKHJXLEI-VKHMYHEASA-N
CH$LINK: PUBCHEM CID:5288725

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS He, 1 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS UI 122-5532UI US0462866H (Agilent, Wilmington, USA) with the length 30 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temperature for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 7.24 min.

MS$FOCUSED_ION: DERIVATIVE_FORM C10H25NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 247.14238
MS$FOCUSED_ION: DERIVATIVE_TYPE 2TMS

PK$SPLASH: splash10-001i-4900000000-59f5f5f91cfaf2eade03
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  28.006 0.2768 3
  28.985 0.3228 3
  31.001 0.3067 3
  42.035 0.615 6
  43.001 1.422 14
  44.008 0.8918 9
  44.98 0.4019 4
  45.016 5.4043 54
  46.017 0.3277 3
  46.995 0.3025 3
  47.013 0.1903 2
  55.001 0.1866 2
  55.043 0.1631 2
  56.05 2.9888 30
  57.016 0.4403 4
  57.056 0.202 2
  58.024 0.7043 7
  58.066 0.7619 8
  59.032 3.7743 38
  59.067 0.094 1
  60.032 0.2736 3
  61.011 0.3251 3
  66.022 0.5605 6
  70.021 0.1621 2
  71.032 0.1994 2
  72.039 0.6037 6
  73.048 39.3109 393
  73.43 0.105 1
  73.47 0.1114 1
  73.757 0.0881 1
  74.049 3.2366 32
  75.027 2.045 20
  76.029 0.1639 2
  77.023 0.1367 1
  86.044 0.3927 4
  86.535 0.3961 4
  87.041 0.1196 1
  88.058 0.1596 2
  94.551 0.2269 2
  99.542 0.3513 4
  100.058 1.0189 10
  101.037 0.3936 4
  102.073 0.1167 1
  103.013 0.1345 1
  108.548 0.3323 3
  114.074 1.2671 13
  115.015 0.0959 1
  115.079 0.2165 2
  116.056 0.2121 2
  117.02 0.2977 3
  119.034 0.1871 2
  129.098 0.1706 2
  130.105 100 999
  130.514 0.2051 2
  130.669 0.2828 3
  131.036 0.7489 7
  131.107 11.812 118
  131.496 0.1467 1
  132.035 0.1364 1
  132.103 3.7223 37
  132.187 0.0698 1
  132.268 0.0677 1
  132.316 0.0689 1
  133.05 0.9934 10
  133.106 0.2776 3
  134.051 0.1496 1
  135.047 0.087 1
  142.069 0.3138 3
  144.049 0.2285 2
  147.066 8.7728 88
  147.239 0.0695 1
  148.067 1.3599 14
  149.064 0.6826 7
  158.065 0.2776 3
  175.061 0.6631 7
  176.064 0.1313 1
  204.124 3.699 37
  205.125 0.7145 7
  206.122 0.314 3
  218.139 0.1093 1
  232.119 0.4804 5
  233.12 0.1098 1
  247.139 0.0807 1
//