ACCESSION: MSBNK-MSSJ-MSJ02372
RECORD_TITLE: 4-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 2201g1T2_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$NAME: 4-Aminobutanoic acid
CH$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 10.09 min.

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

PK$SPLASH: splash10-00dj-9740000000-f4aff084febc90cc31b9
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  29.04 3.201 32
  30.035 0.6474 6
  31.001 0.7577 8
  39.025 0.863 9
  41.04 6.1289 61
  42.039 0.3858 4
  43.002 2.6048 26
  44.0 0.6585 7
  44.981 1.1437 11
  45.017 4.1528 41
  46.015 0.4022 4
  46.997 1.7085 17
  55.019 0.5601 6
  55.057 0.4387 4
  56.064 0.9213 9
  57.017 0.5065 5
  57.072 5.2419 52
  58.025 4.985 50
  58.075 0.3172 3
  59.033 17.2398 172
  59.093 0.2443 2
  60.005 0.4484 4
  60.031 1.7595 18
  61.013 1.2115 12
  66.023 0.3136 3
  68.051 4.6305 46
  69.035 1.4935 15
  70.016 0.3239 3
  70.067 1.1437 11
  71.033 0.3899 4
  72.032 1.6429 16
  73.049 100 999
  73.217 0.2405 2
  73.424 0.2731 3
  73.47 0.3051 3
  73.768 0.1976 2
  74.048 9.4534 94
  75.028 32.5917 326
  76.029 2.2787 23
  77.025 1.2168 12
  83.032 0.4235 4
  84.045 0.6257 6
  85.049 2.3739 24
  86.047 2.6787 27
  87.052 3.9951 40
  88.059 3.0214 30
  89.056 0.3012 3
  97.05 0.4077 4
  98.044 2.3818 24
  99.064 2.0476 20
  100.06 4.6785 47
  101.004 0.2429 2
  101.065 0.9178 9
  102.064 0.2267 2
  103.005 0.5376 5
  108.549 14.9236 149
  109.049 2.8291 28
  109.548 1.2358 12
  112.06 0.4421 4
  114.075 1.8152 18
  115.006 0.4706 5
  115.095 1.4208 14
  116.03 0.3389 3
  117.021 2.6174 26
  118.019 0.7419 7
  119.036 1.4431 14
  129.039 1.9302 19
  130.044 0.4273 4
  131.036 1.6704 17
  132.032 1.8055 18
  133.016 3.2571 33
  133.052 7.6898 77
  134.052 1.1524 12
  135.048 0.6105 6
  142.07 10.1882 102
  143.055 7.3696 74
  144.054 2.3925 24
  144.122 4.1453 41
  145.052 1.0698 11
  145.124 0.5715 6
  146.048 1.2929 13
  147.067 80.5554 805
  147.596 0.2581 3
  147.663 0.252 3
  148.068 12.319 123
  149.064 5.8951 59
  150.064 0.6028 6
  158.063 0.3296 3
  159.067 0.3522 4
  160.078 1.1109 11
  174.078 0.499 5
  175.05 0.2603 3
  184.116 1.0982 11
  185.105 0.4727 5
  189.066 0.8107 8
  200.148 1.916 19
  201.147 0.3332 3
  216.089 1.6457 16
  217.09 0.3366 3
  258.134 11.6837 117
  259.136 2.5152 25
  260.134 1.0611 11
  260.472 0.2215 2
  274.166 73.3536 733
  274.982 0.264 3
  275.168 16.7669 168
  275.459 0.2069 2
  276.165 6.4504 64
  277.168 0.9783 10
  316.212 3.3619 34
  317.214 0.9285 9
  318.21 0.3534 4
//