ACCESSION: MSBNK-MSSJ-MSJ02370
RECORD_TITLE: 4-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 3TMS
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 2201g1M3_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 304.15843.

CH$NAME: 4-Aminobutanoic acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.0633285
CH$SMILES: C(CC(=O)O)CN
CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
CH$LINK: CHEMSPIDER 116
CH$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:119

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 9.16 min.

MS$FOCUSED_ION: DERIVATIVE_FORM C13H33NO2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 319.18191
MS$FOCUSED_ION: DERIVATIVE_TYPE 3TMS

PK$SPLASH: splash10-00di-4901000000-f418db8e3dfea2e13811
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  41.04 0.7658 8
  43.001 0.8905 9
  44.009 0.7305 7
  44.98 0.478 5
  45.016 5.4274 54
  46.016 0.3142 3
  46.996 0.5288 5
  55.019 0.2831 3
  57.017 0.3289 3
  58.024 0.8369 8
  59.032 7.0254 70
  60.032 0.5243 5
  61.012 0.5441 5
  68.05 1.0984 11
  69.034 1.2524 13
  70.023 0.1611 2
  71.032 0.2953 3
  72.04 0.9936 10
  73.048 55.9357 559
  73.213 0.1272 1
  73.426 0.1449 1
  73.469 0.1673 2
  74.049 4.5785 46
  75.027 7.811 78
  76.028 0.5713 6
  77.024 0.4833 5
  85.048 0.4519 5
  86.043 6.8522 68
  86.12 0.1049 1
  87.044 0.5866 6
  88.039 0.2839 3
  98.044 0.3444 3
  99.026 0.1858 2
  99.062 0.248 2
  100.005 0.8181 8
  100.058 3.1135 31
  101.02 0.2857 3
  101.06 0.323 3
  102.023 0.1341 1
  102.074 0.3788 4
  112.058 0.4024 4
  113.025 0.233 2
  114.021 0.2025 2
  114.074 1.0477 10
  115.039 0.3285 3
  116.036 0.8742 9
  117.055 1.049 10
  118.055 0.1639 2
  119.036 0.3114 3
  128.09 0.3627 4
  129.045 0.4 4
  130.051 3.6996 37
  131.038 1.3578 14
  132.044 0.4168 4
  133.051 3.301 33
  134.052 0.4754 5
  135.048 0.2464 2
  140.053 0.3282 3
  140.089 0.6442 6
  142.068 2.2486 22
  143.053 5.749 57
  144.062 1.3255 13
  144.568 1.0121 10
  145.065 0.5163 5
  146.082 1.1564 12
  147.066 22.2783 223
  148.067 3.5062 35
  149.063 1.7846 18
  150.066 0.1834 2
  156.084 1.1505 11
  157.073 0.3884 4
  158.082 0.8812 9
  159.084 0.2039 2
  160.096 0.2201 2
  170.083 0.1995 2
  172.098 3.8073 38
  173.1 0.7124 7
  174.041 0.3861 4
  174.114 100 999
  174.586 0.2153 2
  174.766 0.3036 3
  175.115 18.1731 182
  175.711 0.2212 2
  176.112 7.9401 79
  176.709 0.1435 1
  177.113 0.9702 10
  178.111 0.1804 2
  186.114 0.2426 2
  187.121 0.2621 3
  204.097 0.1474 1
  214.105 0.4258 4
  216.088 2.998 30
  217.089 0.5766 6
  218.086 0.2844 3
  219.102 0.1589 2
  230.14 0.5868 6
  246.135 3.1669 32
  247.136 0.678 7
  248.133 0.2941 3
  288.126 0.207 2
  304.158 20.6557 206
  305.16 5.9197 59
  306.157 2.8967 29
  307.158 0.5743 6
  308.156 0.1409 1
//