-
Notifications
You must be signed in to change notification settings - Fork 63
/
Copy pathMSBNK-Metabolon-MT000097.txt
37 lines (37 loc) · 1.28 KB
/
MSBNK-Metabolon-MT000097.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
ACCESSION: MSBNK-Metabolon-MT000097
RECORD_TITLE: 10c-Undecenoic acid; LC-ESI-IT; MS2; m/z: 183.3; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.
CH$NAME: 10c-Undecenoic acid
CH$NAME: 10c-undecenoate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C11H20O2
CH$EXACT_MASS: 184.14633
CH$SMILES: C=CCCCCCCCCC(=O)O[H]
CH$IUPAC: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
CH$LINK: CAS 1333-28-4
CH$LINK: LIPIDMAPS LMFA01030036
CH$LINK: INCHIKEY FRPZMMHWLSIFAZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8035001
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 183.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-001i-0900000000-b90f772663028aa6c273
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
111.3 0.2 2
132.1 0.2 2
133.2 0.2 2
139.1 0.3 3
165.2 1.1 11
183.2 100.0 999
184.2 33.6 336
//