# US 2013/0153760 A1 · Method for analyzing structure of substance

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- Number: US 2013/0153760 A1
- Document ID: US20130153760A1
- Status: Published application
- Kind: A1
- Application number: 13/818,141
- Filed: 2011-09-07
- Published: 2013-06-20
- Earliest claimed: 2010-09-07
- Assignees: Japan Science and Technology Agency
- Inventors: Osamu Kanie
- Web page: https://patentgrep.com/patent/US20130153760A1

## CPC

- H01J 49/0036: {Step by step routines describing the handling of the data generated during a measurement}
- H01J 49/0031: {Step by step routines describing the use of the apparatus (H01J49/0081 takes precedence)}
- H01J 49/005: {by collision with gas, e.g. by introducing gas or by accelerating ions with an electric field}
- G01N 30/7233: {interfaced to liquid or supercritical fluid chromatograph (interfaces in general for introducing or extracting samples to be analysed with specially adapted mass spectrometer, see H01J49/04)}
- H01J: ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS (spark-gaps H01T; electric arc lamps H05B31/00; particle accelerators H05H)
- G01N: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing apparatus or processes other than immunoassay, involving enzymes or microorganisms C12M, C12Q)

## Abstract

A method for analyzing a structure of a substance of interest uses triple-quadrupole mass spectrometry (TQ-MS), and allows for acquisition of MSn information from data resulting from the TQ-MS measurement. The method includes (a) performing a measurement of triple quadrupole mass spectrometry with respect to the substance of interest while varying a value of CID energy; (b) at given values of CID energy, calculating percentages of precursor ion contents to a total ion content, and percentages of product ion contents to the total ion content; (c) extracting values of the percentages of product ion contents to the total ion content, wherein said values are values of the percentages of product ion contents at the respective values of CID energy; and (d) calculating sums of all combinations of the values of the percentages of product ion contents to the total ion content extracted in step (c).

## Claims

### Claim 1

A method for analyzing a structure of a substance of interest, comprising:
(a) performing a measurement of triple quadrupole mass spectrometry with respect to the substance of interest while varying a value of CID energy;
(b) at given values of CID energy, calculating percentages of precursor ion contents to a total ion content, and percentages of product ion contents, each having specific m/z values, to the total ion content;
(c) extracting values of the percentages of product ion contents, each having specific m/z values, to the total ion content, wherein said values are values of the percentages of product ion contents at the respective values of CID energy which give respective values of the percentages of the precursor ion contents to the total ion content calculated in step (b);
(d) calculating sums of all combinations of the values of the percentages of product ion contents, each having specific m/z values, to the total ion content extracted in step (c); and
(e) from functions where the values of percentages of precursor ion contents to the total ion content are assigned as x and where the calculated values of the sums of combinations are assigned as y, selecting those which can be straight-line approximated, and analyzing the structure of the substance of interest, based on m/z values of product ions which each give the selected functions.

### Claim 2 (depends on 1)

The method according to claim 1, wherein, in step (b), the values of CID energy are assigned to an X axis and any values of percentages are assigned to a Y axis, and the percentages of precursor ion contents to the total ion content, and the percentages of product ion contents, each having specific m/z values, to the total ion content are plotted therein to generate a graph.

### Claim 3 (depends on 1)

The method according to claim 1, wherein, in step (c), while the percentages of precursor ion contents to the total ion content are assigned to an X axis, the percentages of product ion contents, each having specific m/z values, to the total ion content are plotted to the Y-axis direction to generate a graph.

### Claim 4 (depends on 1)

The method according to claim 1, wherein, in step (d), while the percentages of precursor ion contents to the total ion content are assigned to an X axis, the calculated values of sums of combinations are plotted to the Y-axis direction to generate a graph.

### Claim 5 (depends on 1)

The method according to claim 1, wherein the straight-line approximation in step (e) is performed by using formula (4):
Syx
=
∑
j
=
1
n

(
x
j
-
a
j
)

(
y
j
-
b
j
)
n
-
2
(
4
)
wherein Syx represents a residual of a linear regression curve; xj and yj represent coordinates of data j; aj and bj represent coordinates of the regression curve; and n−2 is a degree of freedom.

### Claim 6 (depends on 1)

The method according to claim 1, wherein MSn information is acquired in step (e).

### Claim 7 (depends on 1)

The method according to claim 1, wherein the substance of interest is a sugar chain.