forked from MassBank/MassBank-data
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathMSBNK-CASMI_2016-SM802903.txt
85 lines (85 loc) · 3.21 KB
/
MSBNK-CASMI_2016-SM802903.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
73
74
75
76
77
78
79
80
81
82
83
84
85
ACCESSION: MSBNK-CASMI_2016-SM802903
RECORD_TITLE: Anthrone; 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 8029
CH$NAME: Anthrone
CH$NAME: 10H-anthracen-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10O
CH$EXACT_MASS: 194.07316
CH$SMILES: O=C1C2=CC=CC=C2CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
CH$LINK: CAS 90-44-8
CH$LINK: CHEBI 33835
CH$LINK: PUBCHEM CID:7018
CH$LINK: INCHIKEY RJGDLRCDCYRQOQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6751
CH$LINK: COMPTOX DTXSID1049431
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.341 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0804
MS$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: splash10-0002-0900000000-9128dfbdfe1141dbaf95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 3.19
57.07 C4H9+ 1 57.0699 2.95
69.0699 C5H9+ 1 69.0699 0.84
71.0856 C5H11+ 1 71.0855 0.86
83.0855 C6H11+ 1 83.0855 -0.22
89.0598 C4H9O2+ 1 89.0597 1.12
133.0283 C8H5O2+ 1 133.0284 -0.58
135.0441 C8H7O2+ 1 135.0441 0.65
152.0619 C12H8+ 1 152.0621 -0.7
165.0696 C13H9+ 1 165.0699 -1.48
166.0776 C13H10+ 1 166.0777 -0.43
167.0855 C13H11+ 1 167.0855 0.05
176.0619 C14H8+ 1 176.0621 -0.82
177.0699 C14H9+ 1 177.0699 -0.1
178.0777 C14H10+ 1 178.0777 -0.08
181.0646 C13H9O+ 1 181.0648 -0.82
194.0727 C14H10O+ 1 194.0726 0.42
195.0805 C14H11O+ 1 195.0804 0.28
205.0761 C14H9N2+ 1 205.076 0.38
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.0544 69531.9 5
57.07 198430.6 16
69.0699 497465.7 41
71.0856 164784.8 13
83.0855 96540.5 8
89.0598 15629.6 1
133.0283 26717.2 2
135.0441 25294.4 2
152.0619 86356.6 7
165.0696 111554.7 9
166.0776 40170.6 3
167.0855 218818.6 18
176.0619 44895 3
177.0699 1073472.4 89
178.0777 266014 22
181.0646 323571.2 26
194.0727 483693.2 40
195.0805 11990888 999
205.0761 48160.3 4
//