Ojima:PR101040p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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S-Sulforaphene

IDs and Links
MassBank	S-Sulforaphene
CAS	592-95-0
Keio ID

Top 10 Similar Molecules of S-Sulforaphene

Ranking	About scoring
M013+ Score:13.27 M003+ Score:11.08 F034+ Score:11.08 A065+ Score:11.08 T060+ Score:7.63 P099+ Score:7.63 P079+ Score:7.63 P045+ Score:7.63 N001+ Score:7.63 M111+ Score:7.63	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 C5H6NS:   M013+   Pages Related to Peak C5H9S:   L031+   Pages Related to Peak C5H6NO:   A122+  A191+  B019+  C013+  G061+  G065+  P094+  R016+  A052+  F013+  G021+  G046+  G051+  H004+  H021+  I017+  I051+  M063+  M081+  M082+  M111+  N001+  P045+  P079+  P099+  T060+   Pages Related to Peak C4H7S:   A065+  F034+  M003+   Pages Related to Peak C4H5S:   M013+   Pages Related to Peak C5H4N:   A043+  E012+  H015+  H027+  I066+  M037+  N004+  P014+  P053+  P068+  P094+  P113+  A052+  A068+  A123+  C089+  C170+  D032+  F013+  H021+  H058+  H112+  I017+  I051+  M063+  M066+  M111+  M172+  N001+  N016+  N067+  P045+  P056+  P057+  P079+  P099+  Q001+  Q008+  T060+  D030+  N044+   Pages Related to Peak C2H2NS:   M054+   Pages Related to Peak C2H5S:   A059+  A065+  C208+  F034+  M003+  A170+  D067+  T058+

Annotations

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。

PR101040p	176 C6H10NOS2	117 C5H9OS	112 C5H6NS	103 C4H7OS	101 C5H9S	96 C5H6NO	87 C4H7S	85 C4H5S	78 C5H4N	72 C2H2NS	61 C2H5S
176 C6H10NOS2
117 C5H9OS	CHNS
112 C5H6NS	CH4OS
103 C4H7OS	C2H3NS	CH2
101 C5H9S	CHNOS	O
96 C5H6NO	CH4S2
87 C4H7S	C2H3NOS	CH2O		O	CH2
85 C4H5S	C2H5NOS	CH4O	CHN	H2O	CH4		H2
78 C5H4N	CH6OS2		H2S			H2O
72 C2H2NS	C4H8OS		C3H4
61 C2H5S	C4H5NOS	C3H4O	C3HN	C2H2O	C3H4		C2H2	C2

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