ACCESSION: MSBNK-MSSJ-MSJ02356
RECORD_TITLE: N-Methyl-L-alanine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS
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 2201a5T_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 160.07938.

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 7.41 min.

MS$FOCUSED_ION: DERIVATIVE_FORM C10H23NO2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 217.1498
MS$FOCUSED_ION: DERIVATIVE_TYPE TBDMS

PK$SPLASH: splash10-0a4i-9100000000-03064fa5cfdaf5c6a48d
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  27.024 0.4513 5
  28.02 0.8801 9
  28.986 0.1324 1
  29.04 1.5417 15
  30.035 2.0606 21
  31.001 0.1739 2
  39.024 0.399 4
  40.031 0.0626 1
  41.04 1.4567 15
  42.035 1.5125 15
  43.001 0.9034 9
  43.043 0.8048 8
  44.007 0.127 1
  44.051 0.1477 1
  44.981 1.4413 14
  45.017 0.8334 8
  45.981 0.0901 1
  46.996 1.5209 15
  54.035 0.0957 1
  55.019 0.1921 2
  55.051 0.107 1
  56.051 3.0071 30
  57.017 0.1251 1
  57.066 1.1259 11
  58.025 1.0389 10
  58.066 100 999
  58.339 0.2247 2
  58.442 0.2774 3
  58.7 0.1677 2
  58.996 0.3131 3
  59.032 1.448 14
  59.069 3.3274 33
  59.27 0.0881 1
  59.567 0.0664 1
  59.857 0.0505 1
  60.004 0.3334 3
  60.032 0.1116 1
  60.074 0.0639 1
  60.124 0.0419 0
  60.147 0.0356 0
  61.012 0.7671 8
  72.04 0.0963 1
  73.048 4.4571 45
  74.02 0.28 3
  74.049 0.3628 4
  75.027 11.1228 111
  76.028 0.7755 8
  77.025 0.4235 4
  85.048 0.2066 2
  86.057 0.1823 2
  88.059 0.3117 3
  89.043 0.065 1
  99.064 0.1772 2
  100.06 0.1899 2
  101.043 0.0615 1
  102.015 0.0781 1
  103.022 11.0521 110
  104.023 0.8658 9
  105.02 0.392 4
  114.075 0.1244 1
  115.094 0.2108 2
  116.054 0.1263 1
  129.038 0.1593 2
  130.044 0.1186 1
  131.052 0.0979 1
  132.085 0.3706 4
  142.069 0.5537 6
  143.069 0.0787 1
  144.049 0.1409 1
  145.067 0.47 5
  146.066 0.1097 1
  160.079 9.0979 91
  161.081 1.0593 11
  162.078 0.3697 4
  202.126 0.4416 4
  203.128 0.0763 1
  216.142 0.057 1
  217.149 0.1556 2
//