view ACF/data/default_list.csv @ 0:d03fcbeb0a77 draft

Uploaded
author melpetera
date Fri, 18 Oct 2019 04:59:51 -0400
parents
children
line wrap: on
line source

adduit	-2H+Na+K	59.9378259
adduit	H	1.007825032
adduit	-H+K	37.95588165
adduit	-H+Na	21.98194425
adduit	-3H+3Na	65.94583274
adduit	-4H+4K	151.8235266
adduit	-4H+4Na	87.92777699
adduit	-3H+3K	113.8676449
adduit	-2H+2K	75.9117633
adduit	-2H+2Na	43.9638885
adduit	2H 	2.015650064
adduit	Cl 	34.96885268
adduit	-2H+Ca 	37.94694092
isotope	13C db 	0.501677419
isotope	13C	1.003354838
isotope	15N	0.997034893
isotope	18O	2.00424638
isotope	34S	1.9957959
isotope	41K	1.99811908
isotope	37Cl	1.99704991
isotope	13C2	2.006709676
isotope	13C3	3.010064513
isotope	13C+37Cl	3.000404748
isotope	13C+18O	3.007601218
isotope	13C+34S	2.999150738
isotope	44Ca	3.99289082
adduit	CH3OH	32.02621475
adduit	CH3CN	41.0265491
adduit	H2O	18.01056468
adduit	2(H2O	36.02112937
adduit	NaCl 	57.95862196
adduit	HCOOH	46.0054793
adduit	+(HCOOH)+(HCOOK)	129.9668403
adduit	+(HCOOH)+(HCOONa)	113.9929029
adduit	+(HCOOH)+2(HCOONa)	181.9803264
adduit	HCOOK	83.96136095
adduit	+(HCOOK)+(HCOONa)	151.9487845
adduit	HCOONa	67.98742355
adduit	2(HCOOH)	92.01095861
adduit	+2(HCOOH)+(HCOOK)	175.9723196
adduit	+2(HCOOH)+(HCOONa)	159.9983822
adduit	2(HCOOK)	167.9227219
adduit	2(HCOONa)	135.9748471
fragment	C11H18O9	294.0950822
fragment	C12H16O12	352.064176
fragment	C12H20O9	308.1107322
fragment	C2H2O	42.01056468
fragment	C2H3.	27.0229265
fragment	C2H3N	41.0265491
fragment	C2H3NO3	89.01129296
fragment	C2H3O.	43.01784112
fragment	C2H4	28.03130013
fragment	C2H4N.	42.03382553
fragment	C2H4O	44.02621475
fragment	C2H5.	29.03857656
fragment	C2H5N	43.04219916
fragment	C2H5NO2	75.0320284
fragment	C2H5O.	45.03349118
fragment	C2H5O6P	155.9823745
fragment	C2H6	30.04695019
fragment	C2H7N	45.05784922
fragment	C2HNO2	71.00072827
fragment	C3H4O3	88.01604399
fragment	C3H5.	41.03857656
fragment	C3H5NO2	87.0320284
fragment	-(C3H5O2NS)-(NH3)	136.0306485
fragment	C3H5O2NS	119.0040994
fragment	C3H6	42.04695019
fragment	C3H6O3	90.03169405
fragment	C3H7.	43.05422662
fragment	C3H7O2N	89.04767846
fragment	C3H7O2NS	121.0197495
fragment	C3H7O6P	169.9980246
fragment	C4H6	54.04695019
fragment	C4H6O2	86.03677943
fragment	C4H6O4	118.0266087
fragment	C4H7.	55.05422662
fragment	C4H8O3	104.0473441
fragment	C4H9	57.07042529
fragment	C5H7O3N	129.0425931
fragment	C5H8O3NS	162.0224891
fragment	C5H8O4	132.0422587
fragment	C6H10O4	146.0579088
fragment	-(C6H10O5)-(H2O)	180.0633881
fragment	C6H10O5	162.0528234
fragment	C6H10O7	194.0426527
fragment	C6H8O6	176.032088
fragment	CH2O	30.01056468
fragment	-(CH2S)-(HCOOH)	91.99320037
fragment	-(CH2S)-(NH3)	63.01427016
fragment	CH2S	45.98772106
fragment	CH3.	15.0229265
fragment	CH3COO.	59.01275574
fragment	CH3COOH	60.02112937
fragment	CH3N	29.0265491
fragment	CH3O.	31.01784112
fragment	CH3OH	32.02621475
fragment	CH4	16.03130013
fragment	CH4N.	30.03382553
fragment	-(CH4S)-(HCOOH)	94.00885043
fragment	-(CH4S)-(NH3)	65.02992022
fragment	CH4S	48.00337113
fragment	CH5N	31.04219916
fragment	Cl.	34.96830408
fragment	CO	27.99491462
fragment	-(CO2)-(CO)	71.98474386
fragment	CO2	43.98982924
fragment	-(H2)-(NH3)	19.04219916
fragment	H2	2.015650064
fragment	-(H2O)-(CO2)	62.00039392
fragment	-(H2O)-(HCOOH)	64.01604399
fragment	-(H2O)-(NH3)	35.03711378
fragment	H2O	18.01056468
fragment	-(H2O)-2(CO2)	105.9902232
fragment	-(H2S)-(H2O)	51.99828575
fragment	H2S	33.98772106
fragment	H2SO4	97.96737954
fragment	H3PO4	97.97689521
fragment	HCl	35.97667771
fragment	HCN	27.01089903
fragment	-(HCOOH)-(HCN)	73.01637834
fragment	HCOOH	46.0054793
fragment	HS.	32.97934743
fragment	-(NC3H9)-(CH3COOH)	119.0946287
fragment	-(NC3H9)-(H2O)	77.08406397
fragment	-(NC3H9)-(HCOOH)	105.0789786
fragment	NC3H9	59.07349929
fragment	NaCl	57.95862196
fragment	NH2CO.	44.01309008
fragment	-(NH3)-(CO2)-(H2O)	79.02694302
fragment	-(NH3)-(CO2)	61.01637834
fragment	-(NH3)-(CONH)	60.03236275
fragment	-(NH3)-(HCOOH)	63.0320284
fragment	NH3	17.0265491
fragment	NH3CO	45.02146372
fragment	NHCO	43.00581365
fragment	OH.	17.00219105
fragment	PO3	78.95850549
fragment	SO2	63.96190024
fragment	SO3	79.95681486
fragment	-2(H2O)-(CO2)	80.01095861
fragment	-2(H2O)-(HCOOH)-(NH3)	99.05315777
fragment	-2(H2O)-(HCOOH)	82.02660867
fragment	2(H2O)	36.02112937
fragment	2(HCOOH)	92.01095861
fragment	-2(NH3)-(CO)-(CO2)	106.0378421
fragment	-2(NH3)-(CO)	62.04801281
fragment	2(NH3)	34.05309819
fragment	3(H2O)	54.03169405
fragment	3(NH3)	51.07964729
fragment	4(H2O)	72.04225874
fragment	C10H11O3N5	249.0861892
fragment	C10H13O4N5	267.0967539
fragment	C10H14O7N5P	347.0630844
fragment	C10H15O5N5	285.1073186
fragment	C2H3NO2	73.01637834
fragment	C2H4O2	60.02112937
fragment	C2H5NO3	91.02694302
fragment	C2H6O2	62.03677943
fragment	C2H6O3	78.03169405
fragment	-(C2H6O3)-(H2O)	96.04225874
fragment	C2H6O4	94.02660867
fragment	C2H7NO2	77.04767846
fragment	C3H10O5	126.0528234
fragment	-(C3H6O3)-(CHNO)	133.0375077
fragment	C3H6O4	106.0266087
fragment	C3H8O3	92.04734412
fragment	C3H8O4	108.0422587
fragment	C4H10O5	138.0528234
fragment	C4H5NO3	115.026943
fragment	C4H8O4	120.0422587
fragment	C5H10O4	134.0579088
fragment	C5H13O4N	151.0844579
fragment	C6H11O4N	161.0688078
fragment	C6H11O5N	177.0637225
fragment	C6H13O5N	179.0793725
fragment	C5H10O5	150.0528234
fragment	C5H10O6	166.047738
fragment	C5H12O2	104.0837296
fragment	-(C5H12O2)-(H2O)	122.0942943
fragment	C5H5N5	135.0544952
fragment	C5H5ON5	151.0494098
fragment	C5H6O2	98.03677943
fragment	C5H7O2N5	169.0599745
fragment	-(C5H7O3N)-(CO2)	173.0324223
fragment	-(C5H7O3N)-(H2O)	147.0531578
fragment	C5H8N3	110.0718223
fragment	C5H8O3	116.0473441
fragment	C5H8O5N5P	249.026305
fragment	C5H9O3	117.0551691
fragment	C5H9O6P	196.0136746
fragment	C5H9O7P	212.0085893
fragment	C6H10O3	130.0629942
fragment	-(C6H10O3)-(H2O)	148.0735589
fragment	C6H11O4N3PS	252.0207885
fragment	C6H11O4NPS	224.0146405
fragment	C6H12O5	164.0684735
fragment	C6H14O6	182.0790382
fragment	C6H14O7	198.0739528
fragment	C6H16O7	200.0896029
fragment	C6H16O8	216.0845175
fragment	C6H8N3	122.0718223
fragment	C6H8NS	126.0377453
fragment	C7H5ON5	175.0494098
fragment	C7H6ON6	190.0603088
fragment	C7H7O2N5	193.0599745
fragment	C7H11O6N	205.0586371
fragment	C8H14O7	222.0739528
fragment	C8H5O3N5	219.039239
fragment	C8H7O4N5	237.0498037
fragment	C9H10O4N2	210.0640568
fragment	C9H11O3N3	209.0800412
fragment	C9H11O4N3	225.0749558
fragment	C9H12O5N2	228.0746215
fragment	C9H12O6N3P	289.0463717
fragment	C9H13O4N3	227.0906059
fragment	C9H14O7N3P	307.0569364
fragment	C9H16O8	252.0845175
fragment	CH2N2	42.02179806
fragment	-(CH2O)-(H2O)	48.02112937
fragment	CH5NO	47.03711378
fragment	-(H3PO4)-(CHNO)	140.9827089
fragment	-(H3PO4)-(H2O)	115.9874599
fragment	-(H3PO4)-(NH3)	115.0034443
fragment	HPO3	79.96633052