ACCESSION: MSBNK-MSSJ-MSJ02375
RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 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 was 2207a1FM_fi.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of GC-transfer line was 250 C. Resolving power (FWHM, nominal) was 7000.
COMMENT: FI voltage was 10 kV. Typical accuracy level expected was 10 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-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$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 6.97 min.

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

PK$SPLASH: splash10-1000-1930000000-4382d9a6d53d0f663af6
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  73.048 25.9641 259
  117.038 67.8866 678
  118.039 6.9006 69
  119.039 4.0726 41
  154.049 100 999
  155.053 6.4072 64
  256.062 54.624 546
  257.064 9.5963 96
  258.063 4.1758 42
  272.098 5.3205 53
//