forked from MassBank/MassBank-data
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathMSBNK-CASMI_2016-SM835601.txt
72 lines (72 loc) · 2.94 KB
/
MSBNK-CASMI_2016-SM835601.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
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
ACCESSION: MSBNK-CASMI_2016-SM835601
RECORD_TITLE: Hexazinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8356
CH$NAME: Hexazinone
CH$NAME: 3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H20N4O2
CH$EXACT_MASS: 252.15863
CH$SMILES: CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C
CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
CH$LINK: CAS 51235-04-2
CH$LINK: CHEBI 5705
CH$LINK: KEGG C10926
CH$LINK: PUBCHEM CID:39965
CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36542
CH$LINK: COMPTOX DTXSID4024145
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.035 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.1656
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-2920000000-190127b0641756c22851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 3.54
58.0652 C3H8N+ 1 58.0651 1.84
71.0604 C3H7N2+ 1 71.0604 0.51
72.0444 C3H6NO+ 1 72.0444 0.56
83.024 C3H3N2O+ 1 83.024 -0.42
83.0855 C6H11+ 1 83.0855 -0.4
85.076 C4H9N2+ 1 85.076 -0.34
101.0345 C3H5N2O2+ 1 101.0346 -0.46
114.0661 C4H8N3O+ 1 114.0662 -0.36
128.0818 C5H10N3O+ 1 128.0818 -0.16
171.0875 C6H11N4O2+ 1 171.0877 -0.67
253.1658 C12H21N4O2+ 1 253.1659 -0.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
55.0544 147885.7 1
58.0652 83842.3 1
71.0604 13410524 180
72.0444 424682.1 5
83.024 639613.6 8
83.0855 608283 8
85.076 8692972 117
101.0345 1063228.4 14
114.0661 955381 12
128.0818 276555.8 3
171.0875 74197560 999
253.1658 21315524 286
//