The computer software Title Loaded From File returned only one particular match for the composition of the OTP in frame #9, C16H19O4 (C16H20O4 for the neutral molecule) using a mmu=0.418. As for O, a value greater than ten just isn‘t anticipated offered that the number of reaction web sites is restricted (phenol function in ring A and ketone at C-17, see Figure 1). Finally for H, a maximum value of 40 was set as ring cleavage brought on by O3 could bring about the formation of new functional groups containing H for example -COOH, -CHO and -OH [34,35]. Also as a way to cut down the number of possible matches, the nitrogen rule and also a mass tolerance of 10 mmu had been employed. The application returned only 1 match for the composition in the OTP in frame #9, C16H19O4 (C16H20O4 for the neutral molecule) using a mmu=0.418. This composition implies that the reaction of E1 with O3 triggered the loss of 2 C atoms and two H atoms also as the addition of two O atoms. As for the OTP in frame #78, two elemental compositions were suggested. Essentially the most likely composition was C18H21O5 (addition of three O atoms with respect to E1) because of its RDBE value of eight.5 (identical as that of E1). The other proposed composition, C11H25O10 (RDBE=-0.5), was a completely Title Loaded From File saturated compound that is definitely a very unlikely possibility offered that the pseudo-molecular ion of E1 has a RDBE=8.five (4 rings plus four bonds, the 0.5 worth is due to the loss of a H atom inside the [M-H]- ion).Segura et al. Chemistry Central Journal 2013, 7:74 journal.chemistrycentral.com/content/7/1/Page 6 ofTable 1 Traits in the frames retained for additional analysis by applying the filter optionFrame quantity a 9 78 200 225 241 267 282 294 333 344 357 358 375 418 419am/z 275.12930 317.14008 212.09456 224.06932 202.07396 224.09468 228.08983 226.07419 226.08574 229.08455 212.05852 201.07838 215.06937 250.14478 250.14525 250.Retention time (min) 3.51 3.32 7.38 7.49 7.33 7.44 7.40 7.46 7.40 7.41 7.46 7.45 7.46 4.29 3.70 two.Normalized typical intensities b Sample 1:0 0.009 0.022 0.050 0.026 0.049 0.036 0.039 0.000 0.000 0.049 0.041 0.041 0.044 0.038 0.027 0.038 Sample 1:1 0.062 0.075 0.486 0.442 0.483 0.456 0.297 0.456 0.417 0.334 0.466 0.477 0.451 0.071 0.086 0.051 Sample 1:five 0.614 0.914 0.863 0.739 0.926 0.916 0.694 0.943 0.652 0.540 0.784 0.869 0.566 0.239 0.303 0.Typical intensity in sample 1:eight 22664 5323 8552 6080 11688 7829 6061 6511 6489 5285 5656 7736 5559 9056 8340Frame number is assigned sequentially by the computer software in line with absolute intensity in all samples. Consequently frame #1 represents essentially the most intense frame discovered across all samples.