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MSBNK-MSSJ-MSJ02348.txt
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MSBNK-MSSJ-MSJ02348.txt
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ACCESSION: MSBNK-MSSJ-MSJ02348
RECORD_TITLE: N-Ethylglycine; 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 2201a4FM_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$NAME: N-Ethylglycine
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.0633285
CH$SMILES: CCNCC(=O)O
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
CH$LINK: CHEMSPIDER 280126
CH$LINK: INCHIKEY YPIGGYHFMKJNKV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:316542
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.43 min.
MS$FOCUSED_ION: DERIVATIVE_FORM C9H16F3NO3Si
MS$FOCUSED_ION: DERIVATIVE_MASS 271.08515
MS$FOCUSED_ION: DERIVATIVE_TYPE TFA, TMS
PK$SPLASH: splash10-00di-9200000000-055e2f8eb54218456f04
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
26.016 0.2723 3
27.023 3.281 33
27.977 0.4113 4
28.019 2.5106 25
28.985 1.1138 11
29.039 14.2655 143
29.06 0.2357 2
30.037 0.4342 4
31.0 0.5126 5
41.027 0.5349 5
41.993 0.4029 4
42.011 0.7379 7
42.034 6.4675 65
43.0 4.5553 46
43.018 0.9245 9
43.041 0.4443 4
44.008 2.0543 21
44.98 4.4501 44
45.016 7.514 75
45.982 0.2668 3
46.014 0.5164 5
46.975 0.5424 5
46.995 3.1567 32
48.991 0.6858 7
52.986 0.2399 2
54.034 0.4482 4
55.001 0.6235 6
55.042 0.4211 4
56.014 7.2949 73
56.05 7.7025 77
57.016 0.9874 10
57.057 1.2845 13
58.024 2.2465 22
58.065 0.2215 2
58.996 1.2821 13
59.031 1.9623 20
60.003 0.6595 7
60.026 0.2878 3
61.011 2.4135 24
62.007 0.22 2
63.007 1.0124 10
64.012 5.0253 50
65.019 0.3072 3
68.995 7.5584 76
70.028 1.6421 16
71.036 2.4185 24
72.039 3.3647 34
73.047 100 999
73.47 0.2837 3
73.746 0.2131 2
74.019 0.7716 8
74.048 7.7931 78
74.375 0.1695 2
74.41 0.1564 2
74.439 0.1546 2
75.027 17.7161 177
76.024 1.5474 15
77.022 15.1818 152
78.017 3.8211 38
79.022 1.3616 14
80.031 0.634 6
80.997 0.2628 3
84.045 1.1089 11
84.08 0.2045 2
86.043 1.3009 13
87.049 0.3622 4
88.032 0.3404 3
89.043 0.4464 4
90.02 0.1663 2
91.038 0.8648 9
92.034 0.2008 2
96.99 0.9388 9
98.021 0.2716 3
100.022 1.1856 12
100.058 0.223 2
101.006 0.5653 6
102.004 0.2331 2
103.058 1.3435 13
104.015 0.5599 6
104.052 0.565 6
106.01 0.7793 8
106.049 2.0507 20
107.019 1.3501 13
108.029 0.1419 1
116.03 0.6201 6
117.037 4.0121 40
118.039 0.4476 4
119.037 0.1648 2
120.028 0.7031 7
121.012 1.6409 16
122.011 0.2169 2
126.017 8.1988 82
127.02 0.4045 4
130.069 3.0161 30
130.105 0.8122 8
131.069 0.344 3
132.05 2.9856 30
133.055 0.2707 3
134.007 0.2145 2
134.043 1.1098 11
134.08 3.5405 35
135.05 2.5856 26
136.053 0.2551 3
139.039 0.2534 3
140.034 0.267 3
143.014 2.4311 24
143.089 0.133 1
144.049 1.1664 12
148.059 0.2229 2
150.039 1.2001 12
152.032 0.4998 5
154.048 5.3973 54
155.051 0.3324 3
158.029 0.4593 5
158.1 11.45 114
159.102 1.421 14
160.098 0.5201 5
174.095 0.6538 7
178.07 1.803 18
179.072 0.2391 2
181.035 0.1931 2
184.039 0.4358 4
198.056 1.1539 12
199.062 0.2688 3
200.035 1.7023 17
201.038 0.1886 2
212.072 1.4069 14
227.095 3.0547 31
228.078 0.6593 7
229.085 0.2083 2
256.062 13.7105 137
257.064 1.8478 18
258.061 0.638 6
271.085 0.5139 5
//