ACCESSION: MSBNK-MSSJ-MSJ02336
RECORD_TITLE: (2S)-2-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 2201a1M2_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$NAME: (2S)-2-Aminobutanoic acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.0633285
CH$SMILES: CC[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
CH$LINK: CHEMSPIDER 72524
CH$LINK: INCHIKEY QWCKQJZIFLGMSD-VKHMYHEASA-N
CH$LINK: PUBCHEM CID:80283

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 7.26 min.

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

PK$SPLASH: splash10-001i-4900000000-c8de67efde7269e8de4d
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  28.006 0.2952 3
  28.019 0.2843 3
  28.985 0.3713 4
  29.04 0.2362 2
  31.001 0.3274 3
  41.04 0.3441 3
  43.001 1.6212 16
  44.008 1.0986 11
  44.98 0.5141 5
  45.016 5.6806 57
  46.016 0.3729 4
  46.996 0.4766 5
  54.035 0.1058 1
  55.001 0.2006 2
  55.997 0.1443 1
  56.051 0.4921 5
  57.017 0.5021 5
  58.024 0.7828 8
  58.066 0.2005 2
  59.032 4.0607 41
  59.084 0.0736 1
  60.03 0.4607 5
  61.011 0.4702 5
  66.022 0.8244 8
  66.521 0.1545 2
  69.034 0.1382 1
  70.024 0.1779 2
  71.032 0.2325 2
  72.04 0.872 9
  73.048 43.8157 438
  73.47 0.1256 1
  73.525 0.0854 1
  73.752 0.0866 1
  74.048 3.8166 38
  75.027 2.95 29
  76.028 0.237 2
  77.023 0.2892 3
  79.527 0.1199 1
  80.534 0.4254 4
  81.028 0.4511 5
  82.014 0.1041 1
  84.028 0.1392 1
  85.047 0.1621 2
  86.043 0.5284 5
  87.047 0.0946 1
  93.525 0.1841 2
  94.551 0.6489 6
  95.049 0.1567 2
  98.043 0.5466 5
  99.045 0.0716 1
  100.058 2.3616 24
  101.036 0.5797 6
  101.536 0.1203 1
  102.042 0.1229 1
  103.022 1.5079 15
  104.023 0.1322 1
  105.02 0.14 1
  108.548 0.4595 5
  114.074 1.4299 14
  115.004 0.1931 2
  115.08 0.3891 4
  116.067 0.104 1
  117.022 0.3828 4
  118.017 0.0954 1
  119.034 0.1669 2
  128.09 0.3403 3
  129.038 0.1074 1
  129.097 0.2724 3
  130.035 0.3065 3
  130.105 100 999
  130.514 0.2052 2
  130.67 0.2783 3
  131.035 1.0091 10
  131.107 11.9892 120
  131.496 0.1499 1
  132.031 0.5307 5
  132.103 3.8096 38
  132.187 0.0748 1
  132.342 0.0778 1
  133.051 1.164 12
  133.106 0.3045 3
  133.151 0.0615 1
  134.051 0.1954 2
  135.046 0.1079 1
  142.069 0.8344 8
  143.068 0.1202 1
  144.059 0.068 1
  146.082 0.2329 2
  147.066 10.5158 105
  148.067 1.7179 17
  149.064 0.8698 9
  150.065 0.0944 1
  158.062 0.1203 1
  174.076 0.1635 2
  175.066 0.0788 1
  204.124 3.8503 38
  205.123 0.8747 9
  206.122 0.3615 4
  218.104 2.0115 20
  219.104 0.406 4
  220.102 0.1867 2
  232.119 1.1464 11
  233.121 0.2352 2
  234.119 0.1112 1
//