MassBank Record: MSBNK-Keio_Univ-KO009248
ACCESSION: MSBNK-Keio_Univ-KO009248
RECORD_TITLE: D-Sorbitol 6-phosphate; LC-ESI-IT; MS2; m/z: 263; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S049
CH$NAME: Sorbitol 6-phosphate
CH$NAME: D-Sorbitol 6-phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H15O9P
CH$EXACT_MASS: 262.04537
CH$SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
CH$LINK: CAS
20479-58-7
CH$LINK: CHEBI
17044
CH$LINK: KEGG
C01096
CH$LINK: PUBCHEM
SID:4331
CH$LINK: INCHIKEY
GACTWZZMVMUKNG-SLPGGIOYSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50
MS$FOCUSED_ION: PRECURSOR_M/Z 263
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-014i-0900000000-51d6fb44dccdd40ffc54
PK$ANNOTATION: m/z struct. num formula mass
147.1 0 1 C6H11O4 147.06573
165.0 1 1 C6H13O5 165.0763
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
69.1 290.71 2
81.1 143.72 1
83.1 547.70 4
85.1 350.97 2
86.2 24.08 1
87.1 47.85 1
88.2 13.61 1
91.0 10.34 1
99.0 372.45 3
101.1 57.90 1
103.0 6.18 1
105.0 9.82 1
107.1 15.92 1
109.1 3.39 1
109.8 24.71 1
111.1 1310.14 9
113.0 66.37 1
114.0 26.26 1
117.0 63.85 1
118.9 67.45 1
120.9 11.40 1
123.1 24.69 1
125.1 8.45 1
127.0 37.13 1
128.2 8.08 1
129.0 2345.39 17
131.0 10.18 1
134.0 112.47 1
139.2 50.71 1
140.9 26.16 1
146.0 79.35 1
147.1 41540.52 293
148.0 11.79 1
149.1 58.08 1
151.0 22.37 1
151.9 17.92 1
152.9 42.27 1
157.1 3.97 1
160.1 13.34 1
161.1 53.58 1
163.2 9.26 1
164.2 330.11 2
165.0 141659.52 999
166.0 355.50 3
166.7 84.62 1
167.4 64.37 1
170.9 28.06 1
175.1 74.12 1
176.1 7.97 1
177.2 21.34 1
182.7 69.00 1
184.1 5.42 1
185.2 47.98 1
186.1 36.11 1
187.1 31.16 1
189.1 25.19 1
192.1 23.61 1
193.1 44.16 1
203.2 106.06 1
205.0 74.72 1
207.1 122.40 1
209.1 91.35 1
217.0 28.14 1
220.2 53.08 1
221.1 89.25 1
222.7 24.00 1
225.8 16.18 1
227.0 337.99 2
228.0 9.26 1
231.2 57.91 1
234.1 134.22 1
235.3 222.85 2
238.9 64.24 1
243.9 4.95 1
245.1 2510.20 18
246.1 227.69 2
247.0 5.34 1
259.2 8.66 1
260.2 16.61 1
261.1 23.71 1
262.2 260.60 2
263.1 2016.60 14
280.9 10.90 1
302.4 4.34 1
308.1 47.08 1
//