ACCESSION: MSBNK-MSSJ-MSJ02360
RECORD_TITLE: 3-Aminobutanoic 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 2201b1T2_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$NAME: 3-Aminobutanoic acid
CH$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 9.69 min.

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

PK$SPLASH: splash10-0ab9-7920000000-ae5029a4e1f34cebb2ce
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  27.024 0.4127 4
  28.032 0.2121 2
  28.986 0.3332 3
  29.04 3.4686 35
  30.036 0.1735 2
  31.001 0.7387 7
  39.025 0.7925 8
  41.04 5.3447 53
  42.036 0.9213 9
  43.001 2.6739 27
  43.019 0.4798 5
  43.053 0.1355 1
  43.997 1.2255 12
  44.051 3.6212 36
  44.981 0.861 9
  45.017 4.3863 44
  45.052 0.1713 2
  46.014 0.5249 5
  46.997 1.2168 12
  55.002 0.2178 2
  55.056 0.3596 4
  55.997 0.1711 2
  56.064 0.9365 9
  57.017 0.5326 5
  57.072 6.9794 70
  58.025 3.7079 37
  58.073 0.4314 4
  59.033 24.2219 242
  60.031 2.2712 23
  61.012 0.9189 9
  66.022 0.8094 8
  68.051 0.2823 3
  69.035 0.5761 6
  70.013 0.5587 6
  71.032 0.365 4
  72.04 1.5811 16
  72.519 0.2609 3
  73.048 89.0845 890
  73.47 0.2784 3
  73.761 0.1901 2
  74.048 8.0177 80
  74.412 0.1546 2
  75.028 11.8764 119
  75.406 0.0958 1
  76.028 0.8506 8
  77.025 0.4959 5
  79.528 0.5611 6
  80.536 0.6126 6
  83.033 0.4466 4
  84.029 0.4779 5
  85.048 1.3033 13
  86.044 4.917 49
  86.535 0.3118 3
  87.046 0.5873 6
  87.543 26.1943 262
  87.968 0.1147 1
  88.044 4.5668 46
  88.542 2.0617 21
  89.043 0.3026 3
  97.048 0.2882 3
  98.045 0.5156 5
  99.028 1.7025 17
  99.063 1.8705 19
  100.059 51.4671 514
  100.54 0.2019 2
  100.89 0.1039 1
  100.934 0.1114 1
  101.007 0.4185 4
  101.063 7.603 76
  101.219 0.1275 1
  101.989 0.3245 3
  102.07 2.6453 26
  103.005 0.5488 5
  103.07 0.2928 3
  108.549 1.7997 18
  109.049 0.3675 4
  112.06 0.1613 2
  113.08 0.1882 2
  114.075 1.3585 14
  115.005 0.9466 9
  115.094 1.5011 15
  116.031 0.5297 5
  116.095 0.2134 2
  117.037 4.6207 46
  118.024 0.6033 6
  119.036 0.8718 9
  128.054 0.5846 6
  129.039 0.2172 2
  130.05 0.1968 2
  131.036 3.01 30
  132.032 5.7458 57
  133.051 7.2465 72
  134.052 1.0301 10
  135.047 0.546 5
  142.106 6.2681 63
  142.205 0.1157 1
  143.054 0.2624 3
  143.108 0.8662 9
  144.049 0.4119 4
  144.101 0.2692 3
  146.051 0.1886 2
  147.067 37.8126 378
  147.548 0.1058 1
  147.606 0.1203 1
  148.068 5.8983 59
  149.064 2.8035 28
  150.064 0.3125 3
  156.122 0.4292 4
  157.052 0.14 1
  158.051 0.3076 3
  158.137 100 999
  158.588 0.235 2
  158.759 0.2872 3
  159.083 0.7365 7
  159.139 13.5582 135
  159.653 0.2127 2
  160.063 1.79 18
  160.135 3.8739 39
  160.599 0.1315 1
  161.063 0.4043 4
  161.137 0.3567 4
  162.059 0.1779 2
  173.081 0.2567 3
  174.078 0.7533 8
  175.064 0.3589 4
  176.088 0.1763 2
  184.119 0.143 1
  189.113 5.3546 53
  190.114 0.9563 10
  191.111 0.4286 4
  202.074 0.9568 10
  203.079 0.1677 2
  216.088 0.1912 2
  231.124 9.4029 94
  232.155 34.1123 341
  232.897 0.1426 1
  233.157 6.9844 70
  234.154 2.8058 28
  235.156 0.4006 4
  244.117 0.1517 2
  258.135 0.7033 7
  272.15 0.21 2
  273.169 0.5711 6
  274.166 23.6971 237
  275.168 5.4274 54
  276.165 2.0241 20
  277.166 0.3011 3
  316.212 1.1877 12
  317.215 0.3306 3
  318.214 0.1638 2
//