ACCESSION: MSBNK-MSSJ-MSJ02364
RECORD_TITLE: 3-Aminoisobutyric acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 3TMS
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 2201b2M3_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 304.15843.

CH$NAME: 3-Aminoisobutyric acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.0633285
CH$SMILES: CC(CN)C(=O)O
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
CH$LINK: CHEMSPIDER 58481
CH$LINK: INCHIKEY QCHPKSFMDHPSNR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:64956

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 8.85 min.

MS$FOCUSED_ION: DERIVATIVE_FORM C13H33NO2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 319.18191
MS$FOCUSED_ION: DERIVATIVE_TYPE 3TMS

PK$SPLASH: splash10-00di-4910000000-335d7059045ec1cfdabd
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  28.006 0.3986 4
  41.04 0.3794 4
  43.001 0.8508 8
  44.008 0.6978 7
  45.016 4.9573 50
  46.016 0.2761 3
  46.996 0.2535 3
  57.034 0.3516 4
  58.024 0.8596 9
  59.032 7.0339 70
  60.032 0.4925 5
  61.012 0.2526 3
  68.05 0.4406 4
  69.034 0.2256 2
  71.032 0.2108 2
  72.04 0.8149 8
  73.048 49.4995 495
  73.423 0.1274 1
  74.049 3.8898 39
  75.028 2.5824 26
  85.047 0.1985 2
  86.043 9.0369 90
  87.044 0.7173 7
  88.04 0.2942 3
  99.026 0.2248 2
  100.004 0.9308 9
  100.058 4.1619 42
  101.02 0.1693 2
  101.06 0.4275 4
  102.073 0.3033 3
  113.035 0.2907 3
  114.02 0.2754 3
  114.074 0.6593 7
  115.031 0.2504 3
  116.036 0.5423 5
  117.02 0.6303 6
  117.055 0.7676 8
  119.035 0.4593 5
  129.04 0.3867 4
  130.051 6.5736 66
  131.043 1.4586 15
  132.045 0.586 6
  133.051 6.3702 64
  133.142 0.12 1
  134.051 0.8814 9
  135.048 0.4781 5
  142.068 0.2108 2
  144.067 0.3832 4
  146.082 0.9443 9
  147.066 11.6 116
  148.067 1.7609 18
  149.064 0.8413 8
  158.082 0.4868 5
  160.062 0.9609 10
  161.066 0.1651 2
  172.098 1.1038 11
  173.1 0.2489 2
  174.114 100 999
  174.585 0.2255 2
  174.697 0.303 3
  175.115 17.6391 176
  175.704 0.2267 2
  176.112 7.6005 76
  176.701 0.1508 2
  177.113 0.8921 9
  178.111 0.1719 2
  186.114 0.3015 3
  188.038 0.2165 2
  204.07 0.378 4
  246.134 0.8698 9
  247.135 0.2021 2
  248.131 20.3356 203
  249.133 5.0551 51
  250.13 2.4856 25
  251.131 0.406 4
  288.128 0.2898 3
  304.158 7.3179 73
  305.16 2.0448 20
  306.157 0.9786 10
  307.158 0.1923 2
//