ACCESSION: MSBNK-MSSJ-MSJ02362
RECORD_TITLE: 3-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 2201b2M2_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$NAME: 3-Aminoisobutyric acid
CH$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 7.52 min.

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

PK$SPLASH: splash10-0udi-5900000000-33e9ccb5f505fed0766c
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  27.024 0.1841 2
  28.006 0.3375 3
  28.032 0.1814 2
  28.985 0.3643 4
  30.035 0.2636 3
  31.001 0.3638 4
  41.04 0.5049 5
  42.036 0.123 1
  43.001 1.8323 18
  44.008 1.0305 10
  44.98 0.5795 6
  45.016 5.0112 50
  45.069 0.084 1
  46.015 0.3553 4
  46.996 0.678 7
  55.001 0.2631 3
  55.019 0.3112 3
  55.997 0.2437 2
  56.026 0.6752 7
  56.05 0.2164 2
  57.016 0.419 4
  58.024 1.3636 14
  58.996 0.1509 2
  59.032 4.3969 44
  60.03 0.4605 5
  61.011 0.5688 6
  66.022 1.3477 13
  66.522 0.2557 3
  69.034 0.2753 3
  70.028 0.5012 5
  71.032 0.2618 3
  72.039 1.2857 13
  73.048 43.1939 432
  73.467 0.1307 1
  73.527 0.2266 2
  73.756 0.089 1
  74.048 4.2315 42
  75.027 4.6827 47
  76.028 0.4026 4
  77.023 0.3624 4
  80.535 5.8972 59
  81.035 0.9517 10
  81.534 0.5044 5
  85.046 0.1632 2
  86.044 1.9332 19
  87.05 0.4529 5
  88.056 0.202 2
  98.043 0.2547 3
  99.032 0.087 1
  100.058 1.1443 11
  101.066 0.469 5
  101.988 0.1431 1
  102.074 100 999
  102.436 0.2064 2
  102.572 0.2808 3
  103.002 0.2637 3
  103.075 9.8508 98
  103.671 0.1007 1
  103.999 0.0857 1
  104.072 3.8463 38
  105.075 0.1686 2
  108.548 0.4481 4
  113.043 0.3457 3
  114.074 0.9354 9
  115.005 0.3394 3
  115.077 0.1398 1
  117.019 0.4268 4
  118.017 0.1219 1
  119.034 0.1765 2
  129.037 0.2712 3
  129.098 0.3802 4
  130.046 0.3359 3
  130.105 0.7671 8
  131.05 2.3085 23
  132.033 0.6677 7
  133.05 1.1448 11
  134.05 0.1654 2
  135.048 0.1157 1
  142.07 0.2282 2
  143.053 0.188 2
  147.066 14.6431 146
  148.067 2.3578 24
  149.064 1.1994 12
  176.093 8.3388 83
  177.094 1.4903 15
  178.09 0.7178 7
  218.116 5.6001 56
  219.118 1.1702 12
  220.115 0.4964 5
  232.119 2.1548 22
  233.121 0.447 4
  234.12 0.2016 2
//