MassBank Record: MSBNK-MSSJ-MSJ02372
ACCESSION: MSBNK-MSSJ-MSJ02372
RECORD_TITLE: 4-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS
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 2201g1T2_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 274.16586.
CH$NAME: 4-Aminobutanoic acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.0633285
CH$SMILES: C(CC(=O)O)CN
CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
CH$LINK: CHEMSPIDER
116
CH$LINK: INCHIKEY
BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:119
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.09 min.
MS$FOCUSED_ION: DERIVATIVE_FORM C16H37NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 331.23628
MS$FOCUSED_ION: DERIVATIVE_TYPE 2TBDMS
PK$SPLASH: splash10-00dj-9740000000-f4aff084febc90cc31b9
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
29.04 3.201 32
30.035 0.6474 6
31.001 0.7577 8
39.025 0.863 9
41.04 6.1289 61
42.039 0.3858 4
43.002 2.6048 26
44.0 0.6585 7
44.981 1.1437 11
45.017 4.1528 41
46.015 0.4022 4
46.997 1.7085 17
55.019 0.5601 6
55.057 0.4387 4
56.064 0.9213 9
57.017 0.5065 5
57.072 5.2419 52
58.025 4.985 50
58.075 0.3172 3
59.033 17.2398 172
59.093 0.2443 2
60.005 0.4484 4
60.031 1.7595 18
61.013 1.2115 12
66.023 0.3136 3
68.051 4.6305 46
69.035 1.4935 15
70.016 0.3239 3
70.067 1.1437 11
71.033 0.3899 4
72.032 1.6429 16
73.049 100 999
73.217 0.2405 2
73.424 0.2731 3
73.47 0.3051 3
73.768 0.1976 2
74.048 9.4534 94
75.028 32.5917 326
76.029 2.2787 23
77.025 1.2168 12
83.032 0.4235 4
84.045 0.6257 6
85.049 2.3739 24
86.047 2.6787 27
87.052 3.9951 40
88.059 3.0214 30
89.056 0.3012 3
97.05 0.4077 4
98.044 2.3818 24
99.064 2.0476 20
100.06 4.6785 47
101.004 0.2429 2
101.065 0.9178 9
102.064 0.2267 2
103.005 0.5376 5
108.549 14.9236 149
109.049 2.8291 28
109.548 1.2358 12
112.06 0.4421 4
114.075 1.8152 18
115.006 0.4706 5
115.095 1.4208 14
116.03 0.3389 3
117.021 2.6174 26
118.019 0.7419 7
119.036 1.4431 14
129.039 1.9302 19
130.044 0.4273 4
131.036 1.6704 17
132.032 1.8055 18
133.016 3.2571 33
133.052 7.6898 77
134.052 1.1524 12
135.048 0.6105 6
142.07 10.1882 102
143.055 7.3696 74
144.054 2.3925 24
144.122 4.1453 41
145.052 1.0698 11
145.124 0.5715 6
146.048 1.2929 13
147.067 80.5554 805
147.596 0.2581 3
147.663 0.252 3
148.068 12.319 123
149.064 5.8951 59
150.064 0.6028 6
158.063 0.3296 3
159.067 0.3522 4
160.078 1.1109 11
174.078 0.499 5
175.05 0.2603 3
184.116 1.0982 11
185.105 0.4727 5
189.066 0.8107 8
200.148 1.916 19
201.147 0.3332 3
216.089 1.6457 16
217.09 0.3366 3
258.134 11.6837 117
259.136 2.5152 25
260.134 1.0611 11
260.472 0.2215 2
274.166 73.3536 733
274.982 0.264 3
275.168 16.7669 168
275.459 0.2069 2
276.165 6.4504 64
277.168 0.9783 10
316.212 3.3619 34
317.214 0.9285 9
318.21 0.3534 4
//
system version 2.2.8-SNAPSHOT