MassBank Record: MSBNK-MSSJ-MSJ02350
ACCESSION: MSBNK-MSSJ-MSJ02350
RECORD_TITLE: N-Ethylglycine; 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 2201a4M2_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 247.1424.
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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min.
MS$FOCUSED_ION: DERIVATIVE_FORM C10H25NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 247.14238
MS$FOCUSED_ION: DERIVATIVE_TYPE 2TMS
PK$SPLASH: splash10-001i-5900000000-a31104859e48aee2e283
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
27.024 0.1657 2
28.007 0.3027 3
28.019 0.428 4
28.985 0.4085 4
29.04 0.6565 7
30.035 0.1907 2
31.001 0.3821 4
31.991 0.1527 2
41.993 0.1176 1
42.035 1.2143 12
43.001 1.6605 17
43.037 0.0577 1
44.008 1.1681 12
44.98 0.4625 5
45.016 6.6152 66
46.017 0.4051 4
46.996 0.3794 4
47.013 0.2348 2
55.001 0.2148 2
55.042 0.1195 1
55.997 0.198 2
56.05 1.7637 18
57.017 0.4856 5
57.057 0.2686 3
58.024 0.8483 8
58.066 0.19 2
59.032 4.5833 46
60.033 0.3239 3
61.012 0.3959 4
66.022 0.3181 3
70.024 0.1973 2
71.032 0.2614 3
72.039 0.9007 9
73.048 52.0361 520
73.468 0.1418 1
73.751 0.0985 1
73.837 0.0665 1
74.049 4.2984 43
74.355 0.0529 1
74.411 0.073 1
74.689 0.0555 1
74.749 0.0536 1
75.028 2.5508 25
76.028 0.2018 2
77.024 0.15 1
80.536 0.1112 1
85.05 0.1273 1
86.043 1.6278 16
86.097 0.0751 1
87.05 0.7515 8
88.038 0.1182 1
89.043 0.092 1
94.551 0.2181 2
100.022 0.0881 1
100.058 0.6946 7
101.005 0.0958 1
101.066 0.3609 4
102.074 0.4565 5
103.008 0.1845 2
103.06 0.061 1
105.018 0.1159 1
108.548 0.4584 5
109.049 0.109 1
114.074 0.8054 8
115.003 0.0888 1
115.079 0.2176 2
116.09 0.5985 6
117.021 0.4205 4
117.09 0.0751 1
119.035 0.2682 3
128.089 0.1748 2
129.097 0.1384 1
130.105 100 999
130.514 0.2043 2
130.67 0.2821 3
131.035 1.021 10
131.107 12.4162 124
131.49 0.1453 1
132.034 0.2134 2
132.103 3.9403 39
132.184 0.0764 1
132.324 0.0869 1
132.786 0.0601 1
133.051 2.073 21
133.106 0.3099 3
133.206 0.0521 1
134.051 0.3132 3
135.048 0.1615 2
142.07 0.0982 1
144.049 0.5353 5
145.05 0.0765 1
147.066 13.6171 136
148.067 2.1658 22
149.063 1.106 11
150.065 0.1163 1
158.064 0.5684 6
159.066 0.0933 1
174.087 0.076 1
175.061 0.4532 5
176.064 0.0919 1
204.124 3.9767 40
205.125 0.7874 8
206.122 0.3519 4
218.138 0.1544 2
232.119 1.6176 16
233.12 0.3438 3
234.119 0.1456 1
246.136 0.0786 1
247.142 0.9072 9
248.146 0.1981 2
249.142 0.0799 1
//
system version 2.2.8-SNAPSHOT