MassBank Record: MSBNK-MSSJ-MSJ02352
ACCESSION: MSBNK-MSSJ-MSJ02352
RECORD_TITLE: N-Ethylglycine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS
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 2201a4T_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 160.07938.
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$CHROMATOGRAPHY: RETENTION_TIME 7.77 min.
MS$FOCUSED_ION: DERIVATIVE_FORM C10H23NO2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 217.1498
MS$FOCUSED_ION: DERIVATIVE_TYPE TBDMS
PK$SPLASH: splash10-0a4i-9100000000-8ee2953eb95ef0a84914
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
27.024 1.0071 10
28.019 1.5202 15
28.05 0.0573 1
28.985 0.1964 2
29.04 3.2744 33
29.07 0.0931 1
30.035 9.3827 94
30.147 0.0667 1
31.002 0.2126 2
31.038 0.1222 1
39.025 0.552 6
40.031 0.0827 1
41.04 1.9805 20
42.036 2.1271 21
43.001 1.2214 12
43.043 0.4611 5
44.007 0.2276 2
44.051 5.589 56
44.08 0.0939 1
44.981 2.1799 22
45.017 1.3095 13
45.054 0.1793 2
45.981 0.1232 1
46.996 2.2937 23
47.997 0.1068 1
55.001 0.116 1
55.056 0.178 2
56.051 2.9574 30
57.017 0.2238 2
57.071 1.6285 16
57.125 0.0764 1
57.991 0.0605 1
58.025 1.2819 13
58.066 100 999
58.339 0.2243 2
58.442 0.3115 3
58.699 0.2032 2
58.789 0.0662 1
58.997 0.3934 4
59.032 2.0905 21
59.069 3.3209 33
59.294 0.1237 1
59.339 0.0814 1
59.52 0.0747 1
59.577 0.1113 1
59.621 0.0824 1
59.84 0.0824 1
60.004 0.4917 5
60.07 0.0849 1
61.012 1.21 12
66.799 0.0866 1
68.051 0.1312 1
70.029 0.1643 2
72.04 0.5559 6
72.529 0.3423 3
73.048 9.7071 97
73.115 0.1713 2
73.149 0.0834 1
73.458 0.0695 1
74.02 0.5183 5
74.049 0.84 8
75.027 20.9632 209
75.197 0.0916 1
75.393 0.1118 1
75.42 0.1073 1
76.028 1.4798 15
77.024 0.8101 8
84.042 0.0729 1
85.048 0.2288 2
86.043 0.2958 3
87.05 0.2594 3
88.031 0.2121 2
89.044 0.1984 2
93.72 0.0665 1
99.063 0.2579 3
100.06 0.113 1
101.007 0.3383 3
102.038 0.1399 1
102.074 0.1912 2
103.022 10.8994 109
103.164 0.0919 1
104.023 0.8173 8
105.022 0.3983 4
114.077 0.0988 1
115.094 0.4479 4
116.031 0.4046 4
116.091 0.2627 3
117.037 0.7598 8
118.041 0.1205 1
130.069 0.2885 3
132.085 0.6774 7
133.086 0.0861 1
142.069 0.8594 9
143.07 0.1088 1
144.049 0.2422 2
145.067 0.1601 2
146.062 0.1643 2
159.078 0.1058 1
160.079 17.1377 171
160.633 0.0849 1
160.716 0.0968 1
161.081 1.92 19
161.189 0.0695 1
162.078 0.6812 7
202.126 1.2199 12
203.128 0.1984 2
216.139 0.2198 2
217.149 0.172 2
218.143 0.0919 1
//
system version 2.2.8-SNAPSHOT