MassBank:KOX00048p

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Ion Frequency

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S-Carboxymethylcysteine

IDs and Links
MassBank	S-Carboxymethylcysteine
CAS	638-23-3
Keio ID	A059+

Top 10 Similar Molecules of S-Carboxymethylcysteine

Ranking	About scoring
KOX00712p Score:33.73 KOX00270p Score:16.53 KOX00905p Score:15.04 KOX00686p Score:9.79 KOX00004p Score:9.79 KOX00774p Score:9.32 KOX00573p Score:9.32 KOX00518p Score:9.32 KOX00447p Score:9.32 KOX00689p Score:6.63	The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules: $\textstyle - \sum_{p\in shared} \log(\mbox{frequency}(p))$ 代謝物間の類似度スコアは、それらのスペクトルで共有される（アノテートされた）イオン式のシャノン情報量の総和です。

Links

Page list for each fragment

Pages Related to Peak C4H8NO2S:   KOX00689p   Pages Related to Peak C5H7O4:   KOX00270p  KOX00712p   Pages Related to Peak C5H5O3:   KOX00270p  KOX00712p   Pages Related to Peak C4H7O3:   KOX00004p  KOX00686p  KOX00712p  KOX00905p   Pages Related to Peak C4H5O2:   KOX00004p  KOX00022p  KOX00225p  KOX00256p  KOX00259p  KOX00270p  KOX00272p  KOX00281p  KOX00288p  KOX00292p  KOX00440p  KOX00447p  KOX00518p  KOX00573p  KOX00659p  KOX00686p  KOX00702p  KOX00712p  KOX00729p  KOX00739p  KOX00740p  KOX00774p  KOX00794p  KOX00795p  KOX00905p   Pages Related to Peak C3H3O2:   KOX00233p  KOX00712p   Pages Related to Peak C2H5O2:   KOX00018p  KOX00447p  KOX00518p  KOX00573p  KOX00712p  KOX00774p  KOX00905p   Pages Related to Peak C2H5S:   KOX00051p  KOX00181p  KOX00254p  KOX00406p  KOX00661p  KOX00707p  KOX00885p

Annotations

Precursor	Product	Comments
C5H10NO4S (180)	C5H7O4S (163)	c
C5H10NO4S (180)	C4H8NO2S (134)	d[e]
C5H10NO4S (180)	C3H7O2S (107)	f
C5H10NO4S (180)	C2H5O2 (61)	a
C5H7O4S (163)	C5H5O3S (145)	IT
C5H7O4S (163)	C4H7O3S (135)	IT
C5H7O4S (163)	C4H5O2S (117)	IT
C5H7O4S (163)	C3H7O2S (107)	IT
C5H7O4S (163)	C2H5O2 (61)	ITd
C4H5O2S (117)	C4H3OS (99)	IT
C4H5O2S (117)	C3H5OS (89)	IT
C4H5O2S (117)	C3H3O2 (71)	IT
C4H5O2S (117)	C2H5O2 (61)	ITd
C4H5O2S (117)	C2H5S (61)	ITd
C3H5OS (89)	C2H5S (61)	IT

Precursor-Product Relationship

About the PP Table (行列表示について)
The matrix is viewed columnwise. The topmost precursor ion in bold face produces the product ions beneath it. Each formula in matrix cells corresponds to the neutral loss. Blackout cells indicate products that cannot be derived, and orange cells indicate a structurally plausible link produced by cleaving a single chemical bond (in cases of ring-opening, two bonds).	行列は列方向に見ます。最上段太字の前駆イオン(precursor ion)が直下の生成イオン群(product ions)になると解釈します。 行列要素に書かれている組成式はニュートラルロスです。黒は前駆イオンから生成しえない関係、オレンジは分子構造における共有結合1本の切断（開環の場合は2本）で生じる関係を意味します。

KOX00048p	180 C5H10NO4S	163 C5H7O4S	145 C5H5O3S	135 C4H7O3S	134 C4H8NO2S	131 C5H7O4	117 C4H5O2S	113 C5H5O3	107 C3H7O2S	103 C4H7O3	99 C4H3OS	89 C3H5OS	85 C4H5O2	71 C3H3O2	61 C2H5O2	61 C2H5S
180 C5H10NO4S
163 C5H7O4S	H3N
145 C5H5O3S	H5NO	H2O
135 C4H7O3S	CH3NO	CO
134 C4H8NO2S	CH2O2
131 C5H7O4	H3NS	S
117 C4H5O2S	CH5NO2	CH2O2	CO	H2O	H3N
113 C5H5O3	H5NOS	H2OS	S			H2O
107 C3H7O2S	C2H3NO2	C2O2		CO	CHN
103 C4H7O3	CH3NOS	COS		S		CO
99 C4H3OS	CH7NO3	CH4O3	CH2O2	H4O2	H5NO		H2O
89 C3H5OS	C2H5NO3	C2H2O3	C2O2	CH2O2	CH3NO		CO		H2O
85 C4H5O2	CH5NO2S	CH2O2S	COS	H2OS	H3NS	CH2O2	S	CO		H2O
71 C3H3O2	C2H7NO2S	C2H4O2S	C2H2OS	CH4OS	CH5NS	C2H4O2	CH2S	C2H2O	H4S	CH4O			CH2
61 C2H5O2	C3H5NO2S	C3H2O2S	C3OS	C2H2OS	C2H3NS	C3H2O2	C2S	C3O	CH2S	C2H2O			C2
61 C2H5S	C3H5NO4	C3H2O4	C3O3	C2H2O3	C2H3NO2		C2O2		CH2O2			CO

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