MassBank Record: MSBNK-MSSJ-MSJ02358
ACCESSION: MSBNK-MSSJ-MSJ02358
RECORD_TITLE: 3-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 2201b1M2_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$NAME: 3-Aminobutanoic acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.0633285
CH$SMILES: CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
CH$LINK: CHEMSPIDER
10469
CH$LINK: INCHIKEY
OQEBBZSWEGYTPG-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:10932
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.52 min.
MS$FOCUSED_ION: DERIVATIVE_FORM C10H25NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 247.14238
MS$FOCUSED_ION: DERIVATIVE_TYPE 2TMS
PK$SPLASH: splash10-01b9-5900000000-63ef36d70b2c7f7215fa
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
27.977 0.1391 1
28.006 0.2061 2
28.985 0.5001 5
31.001 0.4422 4
39.024 0.1629 2
41.04 0.5858 6
41.993 0.1494 1
42.011 0.1426 1
42.035 0.7226 7
43.001 2.4682 25
43.019 0.5698 6
44.008 1.4999 15
44.051 0.7541 8
44.98 0.834 8
45.016 7.0382 70
46.015 0.5282 5
46.996 0.9287 9
55.001 0.2971 3
55.997 0.2089 2
56.051 0.2553 3
57.017 0.6098 6
58.024 1.1837 12
58.066 0.1006 1
58.997 0.1977 2
59.032 7.7436 77
60.03 0.873 9
61.012 0.8722 9
66.022 0.6759 7
68.051 0.1105 1
69.035 0.3656 4
70.026 0.4932 5
71.032 0.3348 3
72.04 1.8079 18
73.048 57.9254 579
73.47 0.1652 2
73.752 0.1112 1
74.048 5.4888 55
74.412 0.0847 1
75.027 5.853 58
76.028 0.47 5
77.024 0.3408 3
79.527 0.2893 3
80.534 0.1989 2
84.042 0.3506 4
85.046 0.1232 1
86.043 0.9008 9
86.535 0.1355 1
87.044 0.1341 1
87.543 9.0223 90
88.043 1.7038 17
88.542 0.7323 7
89.041 0.1384 1
98.043 0.276 3
99.027 1.1899 12
100.059 18.2873 183
100.53 0.092 1
101.006 0.2826 3
101.06 1.8507 18
102.053 0.8421 8
103.004 0.1828 2
105.02 0.1373 1
108.549 0.3685 4
114.074 2.2572 23
115.004 0.3918 4
115.081 0.8957 9
116.03 0.3004 3
116.09 100 999
116.476 0.2177 2
116.623 0.2862 3
117.036 1.9719 20
117.091 11.3526 113
117.379 0.1443 1
117.799 0.0882 1
118.036 0.1896 2
118.088 3.8264 38
119.034 0.2391 2
119.09 0.2604 3
129.098 0.3018 3
130.051 0.1097 1
130.105 1.336 13
131.035 1.6248 16
131.106 0.1872 2
132.032 0.7225 7
132.101 0.0801 1
133.05 1.1811 12
134.051 0.1752 2
142.069 0.4592 5
143.054 0.171 2
146.082 0.3139 3
147.066 17.1637 171
148.067 2.755 28
149.064 1.4235 14
150.065 0.1518 2
158.063 0.0959 1
163.094 0.0909 1
174.095 1.2795 13
175.095 0.1747 2
188.128 0.8038 8
189.077 1.643 16
190.108 8.6225 86
191.109 1.6706 17
191.226 0.0615 1
192.105 0.7484 7
193.106 0.1059 1
204.101 0.1973 2
216.088 0.241 2
230.103 0.1278 1
232.119 14.012 140
233.12 2.98 30
234.117 1.3204 13
235.119 0.1873 2
246.135 0.4163 4
247.142 0.4521 5
248.142 0.1288 1
//
system version 2.2.8-SNAPSHOT