ACCESSION: MSBNK-MSSJ-MSJ02376
RECORD_TITLE: 2-Aminoisobutyric Acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TFA, TMS
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 2207a2FM_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 256.06168.

CH$NAME: 2-Aminoisobutyric Acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.0633285
CH$SMILES: CC(C)(C(=O)O)N
CH$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 6.41 min.

MS$FOCUSED_ION: DERIVATIVE_FORM C9H16F3NO3Si
MS$FOCUSED_ION: DERIVATIVE_MASS 271.08515
MS$FOCUSED_ION: DERIVATIVE_TYPE TFA, TMS

PK$SPLASH: splash10-006x-9610000000-3d20ecec2bbda1aad670
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  27.024 0.9231 9
  27.977 0.4916 5
  28.019 0.7663 8
  28.985 1.6523 17
  29.039 0.6025 6
  31.0 0.5785 6
  39.024 3.1445 31
  40.031 0.9831 10
  41.039 19.7073 197
  41.993 0.579 6
  42.011 0.3295 3
  42.035 15.3818 154
  43.001 6.3785 64
  43.04 0.6139 6
  44.011 4.2896 43
  44.98 7.716 77
  45.016 10.3867 104
  45.981 0.4047 4
  46.016 0.6335 6
  46.995 5.8341 58
  47.995 0.267 3
  48.992 0.6141 6
  51.005 1.0166 10
  54.035 0.3894 4
  55.001 0.863 9
  55.044 0.2181 2
  56.013 0.5331 5
  56.05 1.6149 16
  57.02 1.2876 13
  57.058 1.7917 18
  58.025 3.1969 32
  58.065 0.2577 3
  58.996 1.7095 17
  59.05 9.0056 90
  60.003 1.0041 10
  60.053 0.2941 3
  61.011 4.1258 41
  61.046 0.386 4
  62.01 0.2509 3
  63.007 0.8393 8
  64.014 0.23 2
  66.016 0.3719 4
  68.016 0.3 3
  68.995 11.2809 113
  69.034 12.6046 126
  70.039 1.0076 10
  71.032 0.5108 5
  72.039 3.5774 36
  73.047 100 999
  73.469 0.2793 3
  73.759 0.1774 2
  74.019 1.3405 13
  74.048 7.4025 74
  74.409 0.1149 1
  75.027 20.8326 208
  76.026 1.5146 15
  77.022 8.7678 88
  78.019 0.8988 9
  79.002 0.8918 9
  84.045 9.9946 100
  85.048 0.6522 7
  86.06 0.227 2
  87.048 0.855 9
  88.056 0.5656 6
  90.017 0.2507 3
  91.057 1.4867 15
  92.042 0.4296 4
  93.533 0.3563 4
  94.011 1.9085 19
  96.007 0.575 6
  96.991 0.3965 4
  98.022 0.2307 2
  99.063 2.1016 21
  100.022 1.0765 11
  100.06 0.5529 6
  101.043 0.1977 2
  102.038 0.5692 6
  103.022 0.2808 3
  104.032 0.2406 2
  106.047 0.5608 6
  107.054 0.2372 2
  110.022 0.675 7
  113.042 0.3645 4
  114.017 6.0752 61
  114.074 2.0267 20
  115.054 0.8152 8
  116.053 0.6165 6
  117.037 1.2966 13
  118.046 0.4867 5
  120.028 4.6816 47
  121.029 0.3276 3
  122.017 0.1608 2
  129.037 0.5808 6
  130.105 1.0749 11
  131.09 1.5334 15
  132.046 0.9894 10
  132.092 0.2016 2
  134.042 2.6103 26
  135.05 8.9162 89
  136.053 0.475 5
  137.045 0.8811 9
  138.017 0.834 8
  142.045 0.3354 3
  143.053 79.9291 798
  143.646 0.2379 2
  144.054 8.921 89
  144.504 0.1439 1
  145.051 2.8879 29
  146.053 0.2006 2
  152.033 0.535 5
  153.04 2.0559 21
  154.048 51.7151 517
  154.288 0.1334 1
  154.594 0.1548 2
  154.663 0.1614 2
  155.051 2.6897 27
  156.053 0.1922 2
  157.068 0.2691 3
  158.1 7.3026 73
  159.102 0.8533 9
  160.098 0.2734 3
  166.011 1.6468 16
  170.025 2.1342 21
  171.028 0.2012 2
  174.095 1.6885 17
  175.096 0.208 2
  178.07 0.2136 2
  186.057 0.3179 3
  204.086 0.4495 4
  212.072 3.9589 40
  213.074 0.4644 5
  227.095 12.0637 121
  228.097 1.5138 15
  229.094 0.437 4
  256.062 13.9811 140
  257.064 1.7456 17
  258.061 0.563 6
//