annotate test-data/similarity/rcx_gc-ei_ms_subset.msp @ 15:37da26e798f2 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71

NAME: Phenanthrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1832.9
PRECURSORMZ: 178.0775
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10
INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
74.01508	137808	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02295	278714	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03075	608417	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
87.02295	304266	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03076	497050	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03857	441168	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
98.01511	150478
150.04633	868927
151.05415	546351	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.0619	2275502
153.06528	276320
169.06468	272559
174.04636	365846
175.05423	272039	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
176.062	3370523	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06982	1751846	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.0775	13724432	"Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"
179.08078	2250119
180.08412	138203

NAME: Anthracene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1844.4
PRECURSORMZ: 178.07754
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10
INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
74.0151	117371	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02296	245305	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03077	632686	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
87.02297	236214	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03078	347832	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.0386	507288	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05425	130861	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
126.04636	128356
149.04478	126331
150.04637	641829
151.05415	403195	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06195	1369833
153.06534	175290
169.06471	228827
174.04639	255716
175.05423	198784	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
176.06204	2563053	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06984	1182037	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.07754	11002398	"Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"
179.08081	1778803
180.08418	132922

NAME: Fluoranthene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2102.7
PRECURSORMZ: 202.07756
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10
INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
75.02299	112456	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
87.02298	183640	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03079	367434	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
99.02296	124952	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.03078	376079
101.03863	381288	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
150.04642	86059
174.04634	246963
176.06194	141676	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
198.0464	244370
199.05429	285767	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
200.06207	1958890
201.06982	1103710	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07756	8104188	"Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"
203.08084	1377015
204.08421	98067
219.08043	186623

NAME: Pyrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2154.5
PRECURSORMZ: 202.07759
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10
INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
87.02299	147113	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.0308	305149	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
99.02298	137042	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.0308	508914
101.03864	472094	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
101.54032	82430
150.04637	80741
174.04631	212706
198.04643	262925
199.05429	295144	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
200.06209	1960712
201.06982	1270466	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07759	7974712	"Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"
203.08086	1335645
204.0843	121774
219.08044	182944

NAME: para-Terphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2207.5
PRECURSORMZ: 230.10886
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H14
INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
88.03077	233962	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
101.03861	353544	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
113.03854	437845	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
115.05423	690291	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
128.062	293046	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
151.05412	266397	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06195	961184
153.06976	409346	"Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True"
176.06192	232793	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
189.06972	408734	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
200.0619	342984
201.06986	238974	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07758	1292332
203.08093	374439
213.06973	256631	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
215.08548	1220866	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
216.08881	217320
224.062	181393
226.07771	1503774
227.08588	1198323	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
228.09344	2885510
229.10123	1791323
230.10886	17890056	"Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"
231.11214	3536976
232.11542	320231

NAME: Benzo[b]naphtho[2,1-d]thiophene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2419.3
PRECURSORMZ: 234.04965
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10S
INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
INCHI: 
SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 23
91.05425	49130	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.52686	61653
94.53469	76638
104.01679	126871
116.01675	112547
117.02459	99108
162.04623	54491
163.05408	136418	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06198	56321
187.05406	273349	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
188.06189	200750
189.06969	453336	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.07306	77884
200.06189	135620
201.06973	74692	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07758	425058
203.08086	72058
226.07762	63460
232.03409	769638
233.04245	382457	"Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S"
234.04965	4404102	"Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"
235.05304	725574
236.04547	251450

NAME: 2,3-Benzofluorene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2257.5
PRECURSORMZ: 216.09326
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12
INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
INCHI: 
SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
93.52689	122035
94.53471	241743
95.03638	42130
105.52688	47526
106.53471	171653
107.03639	60004
107.5425	180288
108.03385	97471
163.05414	68194	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
187.05412	167183	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
188.06201	86262
189.06975	239421	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.07321	37778
211.05426	117044	"Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
212.06215	60813
213.0699	808499	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
214.07317	202222
215.0855	3634570	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
216.09326	2535030	"Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"
217.09671	444170
218.09999	37976