COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
FORMULA: C13H14O
CASNO: 2000130-22-2
ID: 7198
COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
PARENT_MASS: 186.1044655
RETENTION_INDEX: 1588.0
PUBCHEMID: 130762197
NOMINAL_MASS: 186
INCHI: nan
NUM PEAKS: 20
51.0	89.92
63.0	89.92
77.0	179.84
88.0	39.96
89.0	59.95
91.0	49.95
102.0	149.86
113.0	49.95
115.0	229.79
127.0	139.87
128.0	999.0
129.0	199.82
144.0	99.91
155.0	119.89
156.0	14.89
157.0	1.1
158.0	0.1
186.0	39.96
187.0	5.89
188.0	0.5

COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
FORMULA: C34H54O4
CASNO: 2000774-54-3
ID: 36905
COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
PARENT_MASS: 526.40221
RETENTION_INDEX: 3353.0
PUBCHEMID: 236415
NOMINAL_MASS: 526
INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
NUM PEAKS: 14
189.0	419.62
203.0	249.77
216.0	149.86
262.0	79.93
276.0	49.95
393.0	149.86
423.0	219.8
453.0	179.84
466.0	999.0
526.0	179.84
527.0	68.94
528.0	14.29
529.0	2.1
530.0	0.2

COMPOUND_NAME: C001
IONMODE: negative
SPECTRUMTYPE: Centroid
RETENTION_TIME: 38.74
RETENTION_INDEX: None
NUM PEAKS: 16
138.9121	10186226.0
175.0641	26780143.0
196.8658	21390430.0
198.8647	21688594.0
206.9034	26130980.0
254.8252	23747536.0
258.8237	15532799.0
266.8652	9805546.0
312.7841	10051801.0
316.7777	10734168.0
372.7383	19374863.0
382.8218	12815572.0
392.7685	10913351.0
434.7287	9943329.0
440.7322	10603010.0
488.6825	12267966.0

COMPOUND_NAME: Perylene
SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
RETENTION_TIME: None
RETENTION_INDEX: 2886.9
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 251.08595400000002
PRECURSOR_MZ: 251.08540542009078
NUM PEAKS: 3
250.07765	0.3282529462971431
252.09323	1.0
253.09656	0.20573802940517583