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annotate test-data/out_test02.txt @ 2:a3744fb3605c draft

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planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
author fgiacomoni
date Fri, 25 Nov 2016 05:05:54 -0500
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children 6091a80df951
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
fgiacomoni
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1 ID Query(Da) Delta Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
fgiacomoni
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2 mz_00001 7.02080998 0 UNKNOWN N/A N/A N/A N/A N/A
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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3 mz_00002 75.05547146 0.00018246 [N-Nitrosodimethylamine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB31419
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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4 mz_00002 75.05547146 0.00018246 [Acetylhydrazine] 74.048012824 C2H6N2O [M+H] 75.055289 HMDB60428
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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5 mz_00002 75.05547146 0.00018346 [Creatine] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB00064
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
fgiacomoni
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6 mz_00002 75.05547146 0.00018346 [Beta-Guanidinopropionic acid] 131.069476547 C4H9N3O2 [M+H+NH4] 75.055288 HMDB13222
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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7 mz_00002 75.05547146 0.00018446 [Nitrogen oxides] 33.021463723 H3NO [M+ACN+H] 75.055287 HMDB32439
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
fgiacomoni
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8 mz_00003 75.08059797 0.00015697 [1-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB04327
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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9 mz_00003 75.08059797 0.00015697 [UNKNOWN] 74.073164942 C4H10O [M+H] 75.080441 HMDB62103
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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10 mz_00003 75.08059797 0.00015697 [2-Butanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB11469
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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11 mz_00003 75.08059797 0.00015697 [Isobutanol] 74.073164942 C4H10O [M+H] 75.080441 HMDB06006
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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12 mz_00003 75.08059797 0.00015697 [2-Methylpropan-2-ol] 74.073164942 C4H10O [M+H] 75.080441 HMDB31456
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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13 mz_00004 76.03942694 0.00012294 [L-Aspartic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB00191
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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14 mz_00004 76.03942694 0.00012294 [Ethyl nitrite] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB31239
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15 mz_00004 76.03942694 0.00012294 [Glycine] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB00123
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16 mz_00004 76.03942694 0.00012294 [Acetohydroxamic Acid] 75.032028409 C2H5NO2 [M+H] 76.039304 HMDB14691
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17 mz_00004 76.03942694 0.00012294 [Iminodiacetic acid] 133.037507717 C4H7NO4 [M+H+NH4] 76.039304 HMDB11753
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18 mz_00005 76.07584477 0.00015477 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB12136
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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19 mz_00005 76.07584477 0.00015477 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB00925
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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20 mz_00005 76.07584477 0.00015677 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31652
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21 mz_00005 76.07584477 0.00015677 [UNKNOWN] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB62143
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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22 mz_00005 76.07584477 0.00015677 [Methyloxirane] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31558
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23 mz_00006 76.07593168 0.00024168 [1-Amino-propan-2-ol] 75.068413915 C3H9NO [M+H] 76.07569 HMDB12136
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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24 mz_00006 76.07593168 0.00024168 [Trimethylamine N-oxide] 75.068413915 C3H9NO [M+H] 76.07569 HMDB00925
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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25 mz_00006 76.07593168 0.00024368 [Allyl alcohol] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31652
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
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26 mz_00006 76.07593168 0.00024368 [UNKNOWN] 58.041864813 C3H6O [M+NH4] 76.075688 HMDB62143
a3744fb3605c planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
fgiacomoni
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27 mz_00006 76.07593168 0.00024368 [Methyloxirane] 58.041864814 C3H6O [M+NH4] 76.075688 HMDB31558