MassBank Record: MSBNK-MSSJ-MSJ00696
ACCESSION: MSBNK-MSSJ-MSJ00696
RECORD_TITLE: Malic acid-[2-13C]; GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
DATE: 2021.09.01
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
COPYRIGHT: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
PUBLICATION: Nobuyuki Okahashi et al. Mass Spectrometry 2019 vol. 8, A0073.
COMMENT: The sample analyzed is labeled with 13C at the carbon atom 2.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.1(d), Fig.2(a) and Table 1, and Supplemental material page 7 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Malic acid-[2-13C]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O5
CH$EXACT_MASS: 134.021523
CH$SMILES: C(C(C(=O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i2+1
CH$LINK: CHEMSPIDER
49071373
CH$LINK: INCHIKEY
BJEPYKJPYRNKOW-VQEHIDDOSA-N
CH$LINK: PUBCHEM
CID:71309137
AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 60 C (Duration 3.5 min)-325 C (rate:10 C/min; Duration 10 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_FORM C13H30O5Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 350.140106
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
PK$SPLASH: splash10-00dj-9820000000-842087d865d9db5ec010
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
102.05 C3(13C)H9OSi+ [M+3TMS-C(O)OTMS-C(O)OTMS-CH3]+ 102.04507 48.3
117 C4H9O2Si+ [C(O)OTMS]+ 117.03663 313
234.05 C8(13C)H21O3Si2+ [M+3TMS-C(O)OTMS]+ 234.10573 238
336.1 C11(13C)H27O5Si3+ [M+3TMS-CH3]+ 336.11944 57.8
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.9 305718 36
51.9 110319 13
53.9 84638 10
54.95 141139 16
55.9 2127335 253
56.95 200043 23
57.95 311180 37
58.95 1084499 129
59.95 159764 19
60.95 364076 43
70 166788 19
71.05 113763 13
72.15 987805 117
73.15 8383236 999
74.05 5876213 700
75 5069572 604
76 387458 46
77 249404 29
78 385316 45
89.2 84895 10
100 150614 17
102.05 1224157 145
103 384551 45
104 136207 16
105 243102 28
115 122254 14
116.05 102131 12
117 949151 113
118.05 128421 15
119 179983 21
129.05 108864 12
130.05 208846 24
131.05 525964 62
132.05 215377 25
133.05 1943267 231
134 300124 35
135 208532 24
136.05 474926 56
144.05 341847 40
146.15 157294 18
147.1 7498268 893
148.1 1357778 161
149.05 936430 111
150.05 113629 13
151.05 101791 12
172 311577 37
175.05 123403 14
176 653450 77
177 136657 16
178.05 187265 22
179 1232340 146
180 201302 23
189.15 87041 10
190.05 1759645 209
191.05 394388 46
192.05 647411 77
193 209534 24
194.05 112931 13
204 130737 15
218 454530 54
219 92634 10
221 204598 24
233.05 84363 10
234.05 2863300 341
235.05 519048 61
236.05 257477 30
246 1451740 173
247 291098 34
248 206161 24
264.1 240060 28
266.1 407186 48
267.1 87358 10
306.1 164313 19
307.1 247865 29
308.1 415658 49
309.1 123362 14
320.05 171305 20
336.1 625198 74
337.1 169980 20
338.1 89646 10
//