MassBank Record: MSBNK-MSSJ-MSJ02377
ACCESSION: MSBNK-MSSJ-MSJ02377
RECORD_TITLE: 2-Aminoisobutyric 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 2207a2FM_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$NAME: 2-Aminoisobutyric Acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.0633285
CH$SMILES: CC(C)(C(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
CH$LINK: CHEMSPIDER
5891
CH$LINK: INCHIKEY
FUOOLUPWFVMBKG-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:6119
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.38 min.
MS$FOCUSED_ION: DERIVATIVE_FORM C9H16F3NO3Si
MS$FOCUSED_ION: DERIVATIVE_MASS 271.08515
MS$FOCUSED_ION: DERIVATIVE_TYPE TFA, TMS
PK$SPLASH: splash10-1000-1940000000-a40e1a3aa810c0a5dad3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
73.048 30.2698 302
74.049 2.1252 21
75.045 1.7123 17
117.038 53.2917 532
118.039 5.0238 50
119.036 2.1313 21
154.048 100 999
154.227 0.8482 8
155.052 5.5309 55
227.097 1.8639 19
256.062 72.5136 724
257.063 10.1756 102
258.061 3.0692 31
272.093 2.809 28
//
system version 2.2.8-SNAPSHOT