ACCESSION: MSBNK-MSSJ-MSJ02374
RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TFA, TMS
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 2207a1FM_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 256.06168.

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 6.99 min.

MS$FOCUSED_ION: DERIVATIVE_FORM C9H16F3NO3Si
MS$FOCUSED_ION: DERIVATIVE_MASS 271.08515
MS$FOCUSED_ION: DERIVATIVE_TYPE TFA, TMS

PK$SPLASH: splash10-00di-9210000000-19a1895336da517fa270
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  27.024 1.6987 17
  27.977 0.3523 4
  28.019 4.4665 45
  28.985 1.121 11
  29.039 1.6437 16
  30.035 0.276 3
  31.0 0.4541 5
  39.024 1.5631 16
  40.03 0.1911 2
  41.039 12.4637 125
  41.082 0.1561 2
  41.993 0.4097 4
  42.044 0.8599 9
  43.001 4.5928 46
  43.054 0.3008 3
  44.011 3.0721 31
  44.98 5.745 57
  45.016 8.0999 81
  45.981 0.2923 3
  46.015 0.4825 5
  46.995 4.4599 45
  48.992 0.5164 5
  51.005 0.3115 3
  54.035 0.6572 7
  55.018 0.708 7
  55.042 0.2327 2
  56.014 1.8587 19
  56.05 2.9413 29
  57.019 0.996 10
  57.057 0.7109 7
  58.025 2.2336 22
  58.996 1.1743 12
  59.031 1.4722 15
  60.003 0.8682 9
  61.011 4.1048 41
  62.009 0.238 2
  63.007 0.8163 8
  68.025 0.2465 2
  68.995 7.1266 71
  69.034 1.9807 20
  70.028 0.834 8
  71.031 0.4048 4
  72.039 3.2053 32
  73.047 100 999
  73.469 0.2829 3
  73.759 0.1913 2
  74.019 1.2067 12
  74.048 7.6065 76
  74.386 0.1213 1
  74.426 0.1257 1
  75.027 24.7039 247
  76.026 1.704 17
  77.022 15.8521 158
  77.992 0.4768 5
  78.02 1.4845 15
  79.002 0.7598 8
  84.045 7.4253 74
  85.049 0.5343 5
  86.051 0.2251 2
  87.048 0.3905 4
  89.042 0.2807 3
  90.022 0.1397 1
  91.038 0.9874 10
  92.039 1.05 10
  94.01 0.2232 2
  96.007 0.3733 4
  96.99 0.2359 2
  98.022 0.4961 5
  99.026 0.3 3
  99.063 2.4839 25
  100.022 1.576 16
  100.061 0.4984 5
  102.037 0.4084 4
  104.032 0.6654 7
  106.047 0.8406 8
  107.022 0.3083 3
  114.022 0.3455 3
  114.074 0.4892 5
  115.048 0.1396 1
  116.051 0.8566 9
  117.037 1.2798 13
  120.028 12.6764 127
  121.027 0.9799 10
  122.024 0.3623 4
  126.017 1.4902 15
  129.037 0.7118 7
  130.033 0.733 7
  130.105 0.8899 9
  132.046 0.7948 8
  134.042 0.7235 7
  134.08 1.7022 17
  135.05 7.1946 72
  136.051 0.4088 4
  143.014 1.6989 17
  143.053 4.9268 49
  144.054 0.6431 6
  145.051 0.1948 2
  153.04 0.4992 5
  154.048 4.8232 48
  155.051 0.2513 3
  158.1 1.9834 20
  159.102 0.246 2
  170.025 1.8637 19
  171.025 0.1804 2
  174.095 0.8612 9
  178.07 2.1075 21
  179.072 0.2263 2
  186.056 0.5317 5
  198.056 0.7172 7
  199.064 0.8881 9
  204.086 0.2849 3
  208.061 0.2152 2
  212.072 11.4545 114
  213.074 1.3038 13
  214.07 0.4073 4
  227.023 0.3223 3
  227.095 9.144 91
  228.094 1.3624 14
  229.092 0.3675 4
  242.046 0.4472 4
  256.062 21.3256 213
  257.064 2.6377 26
  258.061 0.8633 9
//