ACCESSION: MSBNK-MSSJ-MSJ02378
RECORD_TITLE: N-Methyl-beta-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 2207b3T_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$NAME: N-Methyl-beta-alanine
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.0633285
CH$SMILES: CNCCC(=O)O
CH$IUPAC: InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
CH$LINK: CHEMSPIDER 68396
CH$LINK: INCHIKEY VDIPNVCWMXZNFY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:75891

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 7.92 min.

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

PK$SPLASH: splash10-00kf-9500000000-4cfe975de190ac913cee
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  27.024 1.179 12
  28.019 1.7266 17
  28.985 0.2595 3
  29.039 2.7436 27
  30.035 1.7002 17
  31.0 0.3063 3
  39.024 0.9283 9
  41.039 3.1012 31
  42.035 4.4397 44
  43.001 1.67 17
  43.042 1.6492 16
  44.007 0.2717 3
  44.05 100 999
  44.377 0.271 3
  44.601 0.1766 2
  44.853 0.1271 1
  44.98 3.1815 32
  45.016 1.4582 15
  45.053 2.5777 26
  46.995 3.4734 35
  55.018 1.105 11
  55.054 0.2701 3
  56.051 1.3222 13
  57.017 0.2701 3
  57.059 3.3944 34
  58.024 1.4693 15
  58.066 2.6519 26
  58.995 0.4945 5
  59.032 2.662 27
  59.069 0.141 1
  60.003 0.7358 7
  60.032 0.2238 2
  61.011 1.6744 17
  72.04 1.0229 10
  73.047 11.3849 114
  74.019 1.0269 10
  74.048 0.9809 10
  75.027 37.0198 370
  75.408 0.1023 1
  75.453 0.1168 1
  76.027 2.6726 27
  76.095 0.0972 1
  77.024 1.3569 14
  84.045 1.6178 16
  85.048 0.3247 3
  86.056 0.3071 3
  88.034 0.4288 4
  89.04 0.1457 1
  99.063 0.4568 5
  100.06 0.1968 2
  101.006 0.9985 10
  101.044 0.1958 2
  102.012 0.2326 2
  102.049 0.1414 1
  103.02 0.1692 2
  115.094 0.7994 8
  116.029 1.3518 14
  117.037 83.2592 832
  117.572 0.2463 2
  118.039 7.9453 79
  118.333 0.1163 1
  119.035 3.3025 33
  119.125 0.1076 1
  120.038 0.1813 2
  129.037 0.6605 7
  130.043 0.3073 3
  131.052 0.3115 3
  158.064 0.1809 2
  159.084 2.5758 26
  160.079 14.2 142
  161.082 2.3782 24
  162.079 0.6464 6
  202.127 0.2618 3
  217.149 1.0351 10
  218.152 0.1822 2
//