ACCESSION: MSBNK-MSSJ-MSJ02366
RECORD_TITLE: 3-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 2201b2T2_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$NAME: 3-Aminoisobutyric acid
CH$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 9.69 min.

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

PK$SPLASH: splash10-00xu-9740000000-3f499780eca9bdd133ed
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  27.025 0.4867 5
  28.032 0.3309 3
  28.986 0.3201 3
  29.04 3.4897 35
  30.035 1.4059 14
  31.001 0.7802 8
  39.025 0.7425 7
  41.04 5.5219 55
  42.044 0.2918 3
  43.002 2.7611 28
  43.055 0.1099 1
  43.997 1.2467 12
  44.981 0.8023 8
  45.017 4.3919 44
  45.069 0.0938 1
  46.015 0.3869 4
  46.996 1.2255 12
  55.02 0.5615 6
  55.056 0.3957 4
  55.997 0.3765 4
  56.027 0.241 2
  56.064 0.9684 10
  57.017 0.5119 5
  57.035 0.5299 5
  57.072 6.3196 63
  58.025 5.5346 55
  58.072 0.4233 4
  59.033 18.1643 181
  59.14 0.1222 1
  60.031 1.5926 16
  61.012 0.8528 9
  65.513 0.2598 3
  66.023 2.0933 21
  66.522 0.3364 3
  67.021 0.1555 2
  68.051 0.4929 5
  69.035 0.5481 5
  70.019 0.1992 2
  71.032 0.3472 3
  72.029 1.8805 19
  73.048 100 999
  73.355 0.2556 3
  73.472 0.2838 3
  73.528 0.6184 6
  73.755 0.1942 2
  74.049 9.0634 91
  74.403 0.1288 1
  74.473 0.0943 1
  75.028 13.199 132
  76.029 0.9126 9
  77.025 0.5494 5
  80.536 23.9057 239
  81.036 3.7018 37
  81.535 1.8112 18
  82.034 0.215 2
  83.033 0.3781 4
  84.031 0.2362 2
  85.048 1.7068 17
  86.044 6.8015 68
  86.536 0.1729 2
  87.051 4.5514 45
  87.116 0.0987 1
  88.059 7.6565 76
  89.059 0.6537 7
  90.057 0.2671 3
  94.036 0.481 5
  94.549 0.2109 2
  97.048 0.2761 3
  98.044 0.7161 7
  99.028 0.2252 2
  99.064 1.5673 16
  100.062 1.5412 15
  101.062 0.2067 2
  101.986 0.3626 4
  102.061 0.1009 1
  103.004 0.5187 5
  104.054 1.9538 20
  105.02 0.1908 2
  105.054 0.1953 2
  108.549 3.9064 39
  109.05 0.7972 8
  109.547 0.3192 3
  112.059 0.2503 3
  113.044 0.7327 7
  114.075 1.8644 19
  115.006 1.07 11
  115.095 3.1046 31
  115.166 0.0822 1
  116.006 0.3048 3
  116.096 0.3927 4
  117.02 2.1393 21
  117.091 0.1669 2
  118.017 0.9524 10
  119.036 1.3636 14
  120.036 0.2039 2
  128.091 2.8144 28
  129.039 0.8703 9
  129.093 0.4235 4
  130.046 0.9833 10
  131.053 6.3652 64
  132.032 6.8259 68
  133.051 7.1143 71
  134.051 1.005 10
  135.041 0.5635 6
  142.07 0.4104 4
  142.105 0.2722 3
  143.053 0.3638 4
  144.049 0.3483 3
  144.122 77.0593 770
  144.713 0.2417 2
  145.051 0.5095 5
  145.124 9.5972 96
  145.58 0.1362 1
  146.047 2.364 24
  146.119 2.7707 28
  147.067 38.405 384
  147.601 0.1105 1
  147.664 0.1235 1
  148.068 5.8444 58
  149.064 2.8271 28
  150.065 0.2818 3
  157.056 0.1471 1
  158.057 0.1327 1
  159.067 0.3007 3
  160.065 0.6592 7
  161.067 0.1894 2
  162.078 0.5523 6
  172.154 0.202 2
  173.1 1.6192 16
  174.041 0.272 3
  174.102 0.2604 3
  175.099 0.3109 3
  188.072 0.0922 1
  189.113 5.8068 58
  190.115 1.0161 10
  191.111 0.4515 5
  202.073 0.5875 6
  216.089 0.3031 3
  218.14 57.9054 578
  218.796 0.1829 2
  219.141 11.0869 111
  219.896 0.1258 1
  220.138 4.5135 45
  220.356 0.0998 1
  220.441 0.0892 1
  221.14 0.6106 6
  222.136 0.1121 1
  231.157 0.1459 1
  245.138 0.2687 3
  258.135 0.4677 5
  259.136 0.1016 1
  260.186 0.512 5
  261.19 0.1487 1
  272.15 0.2344 2
  274.166 26.9434 269
  275.168 6.1505 61
  276.165 2.3743 24
  277.167 0.3809 4
  287.187 0.1835 2
  316.213 1.3029 13
  317.214 0.3557 4
  318.211 0.1396 1
//