ACCESSION: MSBNK-MSSJ-MSJ02368
RECORD_TITLE: N-Methyl-beta-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 2201b3M2_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$NAME: N-Methyl-beta-alanine
CH$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 7.77 min.

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

PK$SPLASH: splash10-014i-5900000000-91173c0ca595586613a0
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  28.007 0.217 2
  28.985 0.419 4
  31.001 0.3676 4
  42.035 2.2468 22
  43.001 1.967 20
  43.041 0.1542 2
  44.009 1.2725 13
  44.051 0.684 7
  44.98 0.626 6
  45.016 6.1714 62
  45.058 0.109 1
  46.017 0.3548 4
  46.996 0.5954 6
  55.019 0.6438 6
  55.997 0.2181 2
  56.05 0.2542 3
  57.017 0.5239 5
  58.024 0.9713 10
  58.996 0.1803 2
  59.032 4.537 45
  60.033 0.3487 3
  61.012 0.5034 5
  66.022 0.6686 7
  70.024 0.2457 2
  71.031 0.2834 3
  72.039 1.5862 16
  73.048 51.1994 511
  73.47 0.1445 1
  73.758 0.0925 1
  74.049 4.2707 43
  75.028 4.1811 42
  76.028 0.3128 3
  77.024 0.2868 3
  80.535 0.1514 2
  84.045 0.7089 7
  85.046 0.137 1
  86.043 1.3173 13
  87.05 0.3755 4
  87.543 5.4364 54
  87.585 0.0751 1
  87.615 0.086 1
  88.05 1.155 12
  88.542 0.4479 4
  89.047 0.1052 1
  99.027 1.1841 12
  100.059 1.1684 12
  101.007 0.3426 3
  101.064 0.2539 3
  102.074 1.6862 17
  103.003 0.1863 2
  103.079 0.3052 3
  105.019 0.1245 1
  108.548 0.3273 3
  114.074 1.1521 12
  115.004 0.1506 2
  115.081 0.4253 4
  116.03 0.7098 7
  116.09 100 999
  116.476 0.2139 2
  116.623 0.2806 3
  117.022 0.7037 7
  117.092 11.0974 111
  117.382 0.1399 1
  117.8 0.0883 1
  118.024 0.0985 1
  118.088 3.7916 38
  119.035 0.371 4
  119.09 0.2484 2
  129.038 0.2497 2
  130.106 0.5633 6
  131.036 1.553 16
  131.107 0.1025 1
  132.036 0.2511 3
  133.051 1.2152 12
  134.052 0.177 2
  147.066 18.2637 182
  148.067 2.9523 29
  149.064 1.5129 15
  150.065 0.1612 2
  158.065 0.1319 1
  174.095 0.6192 6
  189.077 0.7454 7
  190.108 8.9151 89
  191.109 1.7205 17
  192.106 0.7449 7
  204.102 0.5993 6
  205.104 0.1557 2
  217.108 0.1505 2
  230.104 0.296 3
  232.119 6.6927 67
  233.12 1.4324 14
  234.118 0.6102 6
  246.135 0.2321 2
  247.142 0.4667 5
  248.142 0.1146 1
//