ACCESSION: MSBNK-MSSJ-MSJ02340
RECORD_TITLE: 2-Aminoisobutyric acid; 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 2201a2M2_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$NAME: 2-Aminoisobutyric acid
CH$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 7.05 min.

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

PK$SPLASH: splash10-001i-4900000000-30ff658990346a9e5f66
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  28.006 0.4484 4
  28.985 0.3863 4
  41.04 0.5758 6
  42.035 1.1358 11
  43.001 1.6798 17
  44.008 1.0006 10
  44.98 0.5154 5
  45.016 5.5317 55
  46.016 0.4107 4
  46.996 0.4833 5
  55.0 0.2254 2
  57.016 0.4104 4
  58.024 0.7714 8
  58.066 0.678 7
  59.032 2.3218 23
  60.029 0.4227 4
  61.012 0.2719 3
  66.022 0.3834 4
  70.021 0.163 2
  71.031 0.2356 2
  72.04 0.7522 8
  73.048 43.3401 433
  73.438 0.1213 1
  74.048 4.2293 42
  75.028 2.8742 29
  75.093 0.1154 1
  76.025 0.3709 4
  77.024 0.3277 3
  84.027 0.3236 3
  86.536 0.1933 2
  94.551 0.4531 5
  98.043 0.284 3
  100.058 1.3362 13
  100.531 0.2706 3
  101.037 0.9272 9
  101.536 0.1918 2
  103.022 0.9009 9
  108.548 0.4154 4
  114.074 4.5394 45
  115.002 0.2061 2
  115.079 0.8052 8
  116.062 0.3145 3
  117.021 0.3438 3
  126.038 0.1782 2
  129.098 0.348 3
  130.105 100 999
  130.669 0.283 3
  131.035 0.8755 9
  131.107 12.2458 122
  131.497 0.157 2
  132.031 0.4281 4
  132.103 3.9504 39
  133.05 0.8114 8
  133.105 0.2943 3
  134.052 0.1579 2
  142.069 1.3756 14
  143.055 0.5076 5
  144.052 0.3373 3
  146.082 0.4265 4
  147.066 9.6165 96
  148.067 1.614 16
  149.064 0.8071 8
  175.059 0.2274 2
  188.093 0.2385 2
  204.124 5.311 53
  205.125 1.0869 11
  206.122 0.4748 5
  232.119 1.7347 17
  233.121 0.3758 4
  234.12 0.1727 2
//