Related entries (identical compound): BML80815 PB006145 PB006144 PB006143 CE000162 CE000161 CE000160 BML00710 BML00719 JP007967 BML00701 CE000158 CE000159 BML80817

Submission id: CE000160

Outputs for Bergapten; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+

Database: MPI for Chemical Ecology, Jena, Germany
Entry ID: CE000160
Synonyms: Bergapten
Total mass: 216.1892
Formula: H8 C12 O4

Structure file (with ALATIS unique atom labels)

Experimental information

MS type: MS2
Instrument: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Instrument type: LC-ESI-ITFT
Ionization: ESI
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks: 220.022888,232.25116,
Replicated queried mass peaks: 60.842361, 91.053642, 91.160294, 91.279549, 91.882858, 117.069511, 122.182632, 133.064301, 133.903305, 143.048386, 173.059341, 216.908951, 217.049103, 217.397232, 218.0522,
Processing time: 0:00:03.303298
Queried mass list: ['56.616', '59.799', '63.954', '68.648', '80.269', '82.828', '90.012', '96.888', '105.070', '115.054', '121.320', '131.049', '133.595', '142.117', '145.064', '155.060', '158.036', '161.059', '171.055', '174.031', '178.505', '181.577', '185.024', '189.055', '199.040', '202.026', '216.702']

Queried mass	Num. matched formulas	Num. matched fragments
56.616386 (link to fragments)	1	2
59.798897 (link to fragments)	1	23
63.953983 (link to fragments)	2	51
68.648346 (link to fragments)	2	8
80.269104 (link to fragments)	2	27
82.827553 (link to fragments)	2	44
90.012184 (link to fragments)	2	79
96.888168 (link to fragments)	3	22
105.069839 (link to fragments)	2	46
115.05381 (link to fragments)	1	2
121.320358	No match found!	No match found!
131.04866	No match found!	No match found!
133.595154	No match found!	No match found!
142.117264	No match found!	No match found!
145.064499	No match found!	No match found!
155.059753	No match found!	No match found!
158.035873	No match found!	No match found!
161.059402	No match found!	No match found!
171.05484	No match found!	No match found!
174.030518	No match found!	No match found!
178.505035	No match found!	No match found!
181.576935	No match found!	No match found!
185.023758	No match found!	No match found!
189.05455	No match found!	No match found!
199.039886 (link to fragments)	2	3
202.025742 (link to fragments)	2	3
216.702316 (link to fragments)	1	1