ACCESSION: MSBNK-MSSJ-MSJ02358
RECORD_TITLE: 3-Aminobutanoic 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 2201b1M2_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$NAME: 3-Aminobutanoic acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.0633285
CH$SMILES: CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
CH$LINK: CHEMSPIDER 10469
CH$LINK: INCHIKEY OQEBBZSWEGYTPG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10932

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$SPLASH: splash10-01b9-5900000000-63ef36d70b2c7f7215fa
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  27.977 0.1391 1
  28.006 0.2061 2
  28.985 0.5001 5
  31.001 0.4422 4
  39.024 0.1629 2
  41.04 0.5858 6
  41.993 0.1494 1
  42.011 0.1426 1
  42.035 0.7226 7
  43.001 2.4682 25
  43.019 0.5698 6
  44.008 1.4999 15
  44.051 0.7541 8
  44.98 0.834 8
  45.016 7.0382 70
  46.015 0.5282 5
  46.996 0.9287 9
  55.001 0.2971 3
  55.997 0.2089 2
  56.051 0.2553 3
  57.017 0.6098 6
  58.024 1.1837 12
  58.066 0.1006 1
  58.997 0.1977 2
  59.032 7.7436 77
  60.03 0.873 9
  61.012 0.8722 9
  66.022 0.6759 7
  68.051 0.1105 1
  69.035 0.3656 4
  70.026 0.4932 5
  71.032 0.3348 3
  72.04 1.8079 18
  73.048 57.9254 579
  73.47 0.1652 2
  73.752 0.1112 1
  74.048 5.4888 55
  74.412 0.0847 1
  75.027 5.853 58
  76.028 0.47 5
  77.024 0.3408 3
  79.527 0.2893 3
  80.534 0.1989 2
  84.042 0.3506 4
  85.046 0.1232 1
  86.043 0.9008 9
  86.535 0.1355 1
  87.044 0.1341 1
  87.543 9.0223 90
  88.043 1.7038 17
  88.542 0.7323 7
  89.041 0.1384 1
  98.043 0.276 3
  99.027 1.1899 12
  100.059 18.2873 183
  100.53 0.092 1
  101.006 0.2826 3
  101.06 1.8507 18
  102.053 0.8421 8
  103.004 0.1828 2
  105.02 0.1373 1
  108.549 0.3685 4
  114.074 2.2572 23
  115.004 0.3918 4
  115.081 0.8957 9
  116.03 0.3004 3
  116.09 100 999
  116.476 0.2177 2
  116.623 0.2862 3
  117.036 1.9719 20
  117.091 11.3526 113
  117.379 0.1443 1
  117.799 0.0882 1
  118.036 0.1896 2
  118.088 3.8264 38
  119.034 0.2391 2
  119.09 0.2604 3
  129.098 0.3018 3
  130.051 0.1097 1
  130.105 1.336 13
  131.035 1.6248 16
  131.106 0.1872 2
  132.032 0.7225 7
  132.101 0.0801 1
  133.05 1.1811 12
  134.051 0.1752 2
  142.069 0.4592 5
  143.054 0.171 2
  146.082 0.3139 3
  147.066 17.1637 171
  148.067 2.755 28
  149.064 1.4235 14
  150.065 0.1518 2
  158.063 0.0959 1
  163.094 0.0909 1
  174.095 1.2795 13
  175.095 0.1747 2
  188.128 0.8038 8
  189.077 1.643 16
  190.108 8.6225 86
  191.109 1.6706 17
  191.226 0.0615 1
  192.105 0.7484 7
  193.106 0.1059 1
  204.101 0.1973 2
  216.088 0.241 2
  230.103 0.1278 1
  232.119 14.012 140
  233.12 2.98 30
  234.117 1.3204 13
  235.119 0.1873 2
  246.135 0.4163 4
  247.142 0.4521 5
  248.142 0.1288 1
//