ACCESSION: MSBNK-MSSJ-MSJ02380
RECORD_TITLE: N-Methyl-beta-alanine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS
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 2207b3T2_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 274.16586.

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 9.95 min.

MS$FOCUSED_ION: DERIVATIVE_FORM C16H37NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 331.23628
MS$FOCUSED_ION: DERIVATIVE_TYPE 2TBDMS

PK$SPLASH: splash10-05fs-7940000000-d69db1366a2f8d2d36dd
PK$NUM_PEAK: 261
PK$PEAK: m/z int. rel.int.
  27.024 0.5348 5
  28.006 0.2814 3
  28.031 0.2394 2
  28.985 0.3089 3
  29.039 3.5132 35
  30.041 0.0903 1
  31.001 0.7065 7
  31.99 0.1478 1
  35.977 0.119 1
  39.024 0.7935 8
  40.031 0.1505 2
  41.04 4.6927 47
  41.993 0.0975 1
  42.011 0.0935 1
  42.035 2.4838 25
  43.001 2.698 27
  43.041 0.1602 2
  44.008 0.6208 6
  44.05 3.1508 31
  44.98 0.7663 8
  45.016 4.9034 49
  45.053 0.1428 1
  45.981 0.0442 0
  46.016 0.2778 3
  46.996 0.9978 10
  47.995 0.0473 0
  51.023 0.0435 0
  52.006 0.0623 1
  53.039 0.1194 1
  54.038 0.0981 1
  55.019 0.7681 8
  55.055 0.388 4
  55.996 0.3035 3
  56.063 0.9305 9
  57.016 0.5337 5
  57.071 6.3585 64
  58.024 3.8108 38
  58.071 0.4001 4
  59.032 17.0385 170
  59.181 0.0511 1
  59.412 0.0465 0
  59.678 0.0341 0
  59.956 0.0276 0
  60.004 0.2423 2
  60.032 1.1348 11
  61.011 0.6793 7
  62.01 0.0531 1
  66.021 0.9849 10
  66.522 0.1414 1
  67.02 0.0817 1
  67.055 0.0897 1
  68.05 0.6134 6
  69.016 0.1732 2
  69.057 0.0887 1
  70.018 0.1933 2
  70.066 0.081 1
  71.031 0.3597 4
  72.034 1.761 18
  72.519 0.2315 2
  72.957 0.0643 1
  73.047 100 999
  73.269 0.0511 1
  73.353 0.2279 2
  73.469 0.2831 3
  73.757 0.1815 2
  74.048 7.8747 79
  74.405 0.1174 1
  74.727 0.0849 1
  75.027 10.6766 107
  75.402 0.0832 1
  75.729 0.0566 1
  76.028 0.7259 7
  76.384 0.0401 0
  76.705 0.0296 0
  77.024 0.3834 4
  77.076 0.0245 0
  78.046 0.0343 0
  79.527 0.19 2
  80.029 0.0589 1
  80.534 0.6097 6
  81.034 0.1 1
  82.028 0.0541 1
  82.072 0.0349 0
  83.032 0.2934 3
  83.083 0.046 0
  84.044 0.3462 3
  84.081 0.038 0
  85.012 0.1325 1
  85.047 1.3484 13
  86.043 4.8651 49
  86.535 0.1081 1
  86.972 0.1006 1
  87.048 0.8689 9
  87.542 22.7129 227
  88.045 4.1549 42
  88.323 0.0391 0
  88.405 0.0286 0
  88.541 1.6892 17
  88.988 0.1069 1
  89.046 0.3185 3
  90.055 0.0898 1
  91.054 0.0596 1
  92.993 0.0512 1
  93.542 0.0578 1
  95.031 0.0454 0
  96.03 0.0396 0
  97.047 0.2261 2
  98.045 0.1584 2
  99.027 2.5294 25
  99.063 1.3306 13
  100.06 2.0865 21
  100.177 0.0246 0
  100.207 0.0276 0
  100.533 0.1049 1
  101.006 0.605 6
  101.066 2.7855 28
  101.998 0.1825 2
  102.074 3.8717 39
  103.004 0.6479 6
  103.074 0.3693 4
  104.004 0.0939 1
  104.069 0.1562 2
  105.019 0.3425 3
  106.019 0.0411 0
  108.548 2.5673 26
  108.669 0.0259 0
  109.048 0.5007 5
  109.547 0.2109 2
  110.048 0.0431 0
  112.059 0.1367 1
  113.025 0.0825 1
  113.078 0.1968 2
  114.074 1.5541 16
  115.004 0.2769 3
  115.093 2.1237 21
  115.233 0.0268 0
  116.03 1.0675 11
  116.094 0.2979 3
  117.02 2.221 22
  118.021 0.3655 4
  118.069 2.1343 21
  119.035 2.8801 29
  120.035 0.3654 4
  121.032 0.2011 2
  126.074 0.1274 1
  127.078 0.0426 0
  128.054 0.0997 1
  128.089 0.1425 1
  129.037 0.6512 7
  130.039 0.1129 1
  130.104 0.0956 1
  131.035 3.6112 36
  132.035 0.7334 7
  133.05 7.9202 79
  133.615 0.0347 0
  134.051 1.1078 11
  135.048 0.5605 6
  136.049 0.0591 1
  140.089 0.0689 1
  141.082 0.0365 0
  142.069 1.1033 11
  142.105 0.745 7
  143.075 0.3393 3
  144.048 0.2743 3
  144.12 0.2055 2
  145.049 0.1591 2
  146.046 1.4054 14
  147.066 74.5294 745
  147.382 0.0348 0
  147.5 0.1668 2
  147.665 0.2237 2
  148.067 11.2772 113
  148.546 0.1357 1
  149.064 5.409 54
  149.473 0.072 1
  150.065 0.5233 5
  150.434 0.0353 0
  150.853 0.0279 0
  151.061 0.1023 1
  156.121 0.3308 3
  157.05 0.1485 1
  157.124 0.0667 1
  158.063 0.4466 4
  158.136 90.8087 907
  158.463 0.0451 0
  158.586 0.1897 2
  158.758 0.2736 3
  159.068 0.5663 6
  159.138 12.4036 124
  159.658 0.1766 2
  160.062 1.7374 17
  160.135 3.5467 35
  160.622 0.0979 1
  161.064 0.3816 4
  161.136 0.3354 3
  161.585 0.0568 1
  162.068 0.1946 2
  162.54 0.0311 0
  163.002 0.028 0
  163.062 0.0459 0
  171.067 0.0557 1
  172.061 0.1343 1
  172.152 0.2346 2
  173.047 0.3678 4
  173.154 0.0511 1
  174.078 1.3921 14
  175.069 0.5155 5
  176.089 0.3285 3
  177.083 0.0587 1
  184.115 0.0368 0
  187.096 0.0899 1
  188.093 0.1325 1
  189.113 5.6577 57
  190.114 1.0606 11
  191.111 0.4386 4
  192.113 0.0542 1
  196.207 0.0394 0
  196.446 0.0308 0
  196.512 0.0273 0
  198.132 0.0845 1
  200.119 0.0344 0
  202.072 0.475 5
  203.074 0.0953 1
  204.072 0.0444 0
  207.032 0.0318 0
  216.088 0.5929 6
  217.091 0.141 1
  218.138 0.0785 1
  230.141 0.0381 0
  231.124 4.8971 49
  232.155 53.491 534
  232.86 0.1802 2
  233.157 11.0428 110
  234.154 4.3924 44
  235.155 0.6233 6
  235.582 0.0256 0
  235.689 0.0357 0
  236.154 0.1061 1
  236.24 0.0271 0
  238.922 0.0744 1
  258.135 0.2005 2
  259.136 0.0463 0
  260.14 0.0367 0
  272.15 1.0181 10
  273.168 1.0717 11
  274.166 31.1836 312
  274.984 0.1056 1
  275.168 7.0854 71
  276.165 2.8064 28
  276.784 0.0409 0
  276.911 0.0285 0
  277.166 0.4039 4
  277.363 0.0327 0
  277.442 0.0294 0
  278.166 0.0752 1
  314.197 0.082 1
  316.213 1.0941 11
  317.215 0.2844 3
  318.213 0.1023 1
  330.229 0.1495 1
  331.23 0.0424 0
//