ACCESSION: MSBNK-MSSJ-MSJ02342
RECORD_TITLE: 2-Aminoisobutyric acid; 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 2201a2T2_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 316.21281.

CH$NAME: 2-Aminoisobutyric acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.0633285
CH$SMILES: CC(C)(N)C(=O)O
CH$IUPAC: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
CH$LINK: CHEMSPIDER 5891
CH$LINK: INCHIKEY FUOOLUPWFVMBKG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6119

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 9.42 min.

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

PK$SPLASH: splash10-00di-6920000000-0f83678a4f502dfa02a7
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  29.039 2.3713 24
  31.0 0.4823 5
  39.024 0.5364 5
  41.039 4.1644 42
  42.035 1.2143 12
  43.001 1.9299 19
  43.999 0.5895 6
  44.98 0.507 5
  45.016 4.0119 40
  46.014 0.4139 4
  46.996 0.6989 7
  55.055 0.2924 3
  56.063 0.6805 7
  57.016 0.3698 4
  57.071 5.1166 51
  58.024 2.4666 25
  58.066 3.636 36
  59.032 8.9608 90
  59.07 0.2507 3
  60.029 0.9664 10
  61.012 0.4015 4
  66.022 0.3129 3
  68.05 0.2985 3
  69.034 0.4328 4
  70.042 0.3869 4
  71.031 0.2109 2
  72.04 0.7256 7
  73.047 81.296 812
  73.429 0.2349 2
  73.47 0.2471 2
  73.761 0.1496 1
  74.047 7.329 73
  75.027 6.5624 66
  76.026 0.6273 6
  77.024 0.3228 3
  84.027 0.6055 6
  85.047 0.7989 8
  86.045 0.3061 3
  94.55 0.6979 7
  97.048 0.2288 2
  98.043 0.4788 5
  99.062 0.8553 9
  100.059 4.1355 41
  100.532 0.3304 3
  101.037 1.34 13
  101.537 0.2556 3
  102.049 0.1827 2
  103.021 3.2468 32
  104.023 0.2689 3
  105.019 0.2179 2
  108.548 0.6216 6
  114.074 6.059 61
  114.161 0.1239 1
  115.004 0.402 4
  115.084 3.6754 37
  116.088 0.9429 9
  117.019 1.7172 17
  117.086 0.1998 2
  118.017 0.4687 5
  119.033 0.3469 3
  126.038 0.2251 2
  128.053 0.4902 5
  129.038 0.5022 5
  130.048 0.1917 2
  131.035 0.9929 10
  132.031 2.4535 25
  132.085 0.2118 2
  133.051 5.9777 60
  134.051 0.856 9
  135.048 0.4394 4
  142.069 2.6532 27
  143.073 0.7555 8
  144.057 0.5878 6
  145.068 1.3861 14
  146.074 0.2595 3
  147.066 16.7339 167
  147.241 0.1257 1
  148.067 2.6734 27
  149.062 1.3313 13
  150.062 0.1564 2
  156.121 0.7294 7
  159.073 0.1968 2
  160.067 0.411 4
  172.152 100 999
  172.621 0.2474 2
  172.802 0.2989 3
  173.154 14.6202 146
  173.798 0.2099 2
  174.078 2.1749 22
  174.151 3.9148 39
  174.728 0.1403 1
  175.079 0.425 4
  175.154 0.3888 4
  176.075 0.1887 2
  188.092 0.3323 3
  189.11 0.4193 4
  202.073 0.4689 5
  216.089 0.5061 5
  217.101 0.2718 3
  230.14 0.2675 3
  246.171 24.313 243
  247.173 5.3415 53
  248.169 2.047 20
  249.17 0.3034 3
  274.166 20.607 206
  275.168 4.7367 47
  276.165 1.8253 18
  277.166 0.287 3
  288.218 0.9851 10
  289.221 0.2446 2
  316.213 1.6793 17
  317.215 0.4632 5
  318.211 0.2099 2
//