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ann_order.R
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ann <- c("[M-H]-", "13C[M-H]-", "(2)13C[M-H]-", "2(13C)[M-H]-",
"(3)13C[M-H]-", "3(13C)[M-H]-",
"34S[M-H]-",
"[M-2H]2-","13C[M-2H]2-",
"[M+Cl]-", "13C[M+Cl]-", "(2)13C[M+Cl]-", "(3)13C[M+Cl]-",
"[M-H+HCOOH]-", "13C[M-H+HCOOH]-", "2(13C)[M-H+HCOOH]-","3(13C)[M-H+HCOOH]-",
"[M-H+HCOONa]-", "13C[M-H+HCOONa]-", "(2)13C[M-H+HCOONa]-",
"[M-H+2(HCOONa)]-", "[M-H+3(HCOONa)]-",
"[M-3H+Na+HCOONa]-", "13C[M-3H+Na+HCOONa]-",
"[M-H+CH3COOK]-", "13C[M-H+CH3COOK]-", "(2)13C[M-H+CH3COOK]-",
"[M-2H+Na+CH3COOK]-", "[M-2H+Na+2(CH3COOK)]-",
"[M-2H+K+CH3COOK]-", "13C[M-H+2(CH3COOK)]-",
"[M-H+2(CH3COOK)]-",
"13C[M-H+CH3COONa]-",
"[M-H+HNO3]-",
"[add-1]-", "13C[add-1]-", "[add-2]-", "13C[add-2]-",
"[add-3]-", "13C[add-3]-","[add-3+Na-2H]-",
"[2M-H]-", "13C[2M-H]-", "(2)13C[2M-H]-", "2(13C)[2M-H]-",
"[2M(13C)-H]-", "13C[2M(13C)-H]-",
"[2M-2H+Na]-", "13C[2M+Na-2H]-", "2(13C)[2M+Na-2H]-",
"[3M-2H+Na]-", "13C[3M+Na-2H]-", "2(13C)[3M+Na-2H]-", "3(13C)[3M+Na-2H]-",
"[2M-2H+K]-", "13C[2M-2H+K]-", "[2M-4H+Fe3+]-",
"[2M-H+HCOOH]-", "13C[2M-H+HCOOH]-", "2(13C)[2M-H+HCOOH]-",
"[2M-H+2(HCOOH)]-", "13C[2M-H+2(HCOOH)]-", "2(13C)[2M-H+2(HCOOH)]-",
"[2M-H-CH2]-","13C[2M-H-CH2]-", "[2M-CH3]-", "13C[2M-CH3]-",
"[M-H-glucuronide]+",
"[M-H-hexose]-", "[M-H-hexose-H2O+HCOOH]-",
"[M-H-2(hexose)]-",
"[M-H-2(hexose)-H2O]-", "13C[M-H-2(hexose)-H2O]-",
"[M-H-2(hexose)-2(H2O)]-",
"[M-H-2(hexose)-H2O+HCOOH]-", "13C[M-H-2(hexose)-H2O+HCOOH]-",
"[M-H-rutinoside]-",
"[M-H-H2O]-", "[M-H-2(H2O)]-",
"[M-H-H2O-CO]-", "[M-H-H2O-CO2]-",
"[M-H-2(H2O)-CO2]-", "[M-H-H2O-2(CO2)]-",
"[M-H-2(H2O)-CH2O]-", "[M-H-2(H2O)-COCH2]-",
"[M-H-CH3]-", "[M-CH3]-",
"[M-H-CH3OH]-", "[M-H-C2H4O]-", "[M-H-C4H6O]-",
"[M-H-CH4O4]-","[M-H-H2O-C8H6O]-","[M-H-hydroxytyrosol]-",
"[M-H-H2O-CO2-COCH2]-", "[M-H-H2O-H2O-C2H4O]-",
"13C[M-H-NH3]-",
"[M-H-CH2O]-", "13C[M-H-CH2O]-", "[M-H-CH6O3]-",
"[M-H-C2H4O2]-","[M-H-C2H6O]-", "[M-H-C3H4O4]-",
"[M-H-C2H2O5]-", "[M-H-C8H6O-H2O]-",
"[M-H-C5H12NO5P]-", "[M-H-C7H13NO2]-",
"[M-H-C15H22O]-","13C[M-H-C15H22O]-",
"[M-Na]-",
"[quinic-H]-",
"[caffeic-H]-", "[caffeic-H-CO2]-", "[caffeic-H-H2O]-",
"[decarboxy-hydroxy-elenolic -H]-","[DEDA-H]-","[DOA-H]-",
"[dialdehydic elenolic ester decarboxymethyl - H]-",
"[14:3-H]-", "[18:2-H]-", "[22:0-H]-", "[24:0_d4-H]-",
"[add]-", "[add-4]-", "13C[add-4]-", "[add-5]-", "13C[add-5]-",
"[add-6]-",
"[frag-1]-", "[frag-2]-", "[frag]-",
"[i0]-", "13C[i0]-", "[i1]-", "13C[i1]-",
"[i2]-", "[i2+Na]-", "[i3]-", "13C[i3]-", "[i4]-", "13C[i4]-",
"[i5]-", "13C[i5]-", "[i6]-","[i7]-", "13C[i7]-", "[-]", "13C[-]",
"[low-int frag]-",
"[M+H]+", "13C[M+H]+", "(2)13C[M+H]+","2(13C)[M+H]+","3(13C)[M+H]+",
"[M]+","[M+2+H]+",
"[M+NH4]+", "13C[M+NH4]+", "(2)13C[M+NH4]+", "2(13C)[M+NH4]+",
"(3)13C[M+NH4]+", "3(13C)[M+NH4]+", "4(13C)[M+NH4]+",
"[M+NH4-glucuronide]+","[M+NH4-H2O]+",
"[M+NH4-C2H4]+", "13C[M+NH4-C2H4]+",
"[M+Na]+", "13C[M+Na]+", "(2)13C[M+Na]+", "2(13C)[M+Na]+",
"[M+Na-glucuronide]+", "[M+Na-hexose]+", "[M+2Na-H]+",
"[M+2Na-H+CH3COOK]+",
"[M+Na-C2H2]+", "[M+Na-C2H4-CO2]+",
"[M+K]+", "13C[M+K]+", "(2)13C[M+K]+", "(3)13C[M+K]+",
"[M+2K-H]+",
"[M+H-FA]+",
"[M+C2H8N]+","13C[M+C2H8N]+","(2)13C[M+C2H8N]+",
"[M+H+CH3COOK]+", "13C[M+H+CH3COOK]+", "[M+H+CH3COOK-H2O]+",
"[M+H+CH3COOK-H2O-CO2]+", "[M+H+CH3COOK-glucuronide]+",
"[2M+H]+", "13C[2M+H]+","2(13C)[2M+H]+",
"[2M+NH4]+", "13C[2M+NH4]+","2(13C)[2M+NH4]+", "3(13C)[2M+NH4]+","4(13C)[2M+NH4]+",
"[2M+2(NH4)]+",
"[2M+Na]+", "13C[2M+Na]+", "3(13C)[M+Na]+",
"[2M+C2H8N]+", "13C[2M+C2H8N]+",
"[2M+C2H6N]+","13C[2M+C2H6N]+","2(13C)[2M+C2H6N]+","3(13C)[2M+C2H6N]+","4(13C)[2M+C2H6N]+",
"[4M+3H]3+","13C[4M+3H]3+",
"[2M+H+K]2+", "13C[2M+H+K]2+",
"[3M+H+K]2+", "[4M+H+K]2+", "[2M-2H+Fe3+]+","[2M-4H+Fe3+]+",
"[M+H-glucuronide]+",
"[M+H-hexose]+", "13C[M+H-hexose]+",
"[M+H-hexose-H2O]+", "13C[M+H-hexose-H2O]+",
"(2)13C[M+H-hexose-H2O]+",
"[M+H-hexose-2(H2O)]+",
"[M+H-hexose-CH3OH]+", "[M+H-hexose-H2O-CH3OH]+",
"[M+H-Hexose-H2O-C2H4O]+", "13C[M+H-Hexose-H2O-C2H4O]+",
"[M-hexose+Na]+",
"[M+H-2(hexose)]+", "[M+H-2(hexose)-H2O]+",
"[M+H-2(hexose)-3(H2O)]+",
"[M+NH4-2(hexose)-H2O]+", "[M+NH4-2(hexose)-2(H2O)]+",
"[M-H-CO2]-", "[M+H-NH3]+", "[M+H-CH3]+",
"[M+H-H2O]+", "13C[M+H-H2O]+","(2)13C[M+H-H2O]+",
"[M+H-2(H2O)]+", "[M+H-3(H2O)]+",
"[M+H-H2O-CO]+", "[M+H-2(H2O)-CO]+",
"[M+H-2(H2O)-CO-C2H4O]+",
"[M+H-H2O-HCOOH]+", "13C[M+H-H2O-HCOOH]+",
"[M+H-H2O-C2H4-HCOOH]+",
"[M+H-2(H2O)-C4H6]+","[M+H-2(H2O)-C2H4O2]+",
"[M+H-H2O-C3H6O-CH3OH]+", "[M+H-H2O-C3H6O-CH3OH-CO]+",
"[M+H-2(H2O)-C3H6O-CH3OH]+",
"[M+H-CH3OH]+", "[M+H-C2H4O2]+", "[M+H-CH2O]+",
"[M+H-H2O-CH3OH]+",
"[M+H-hexose-H2O-C2H4O2-CH2]+", "[M+H-hexose-H2O-C2H4O2]+",
"[M+H-HCOOH-HCOOH]+",
"[M+H-rhamnose]+", "13C[M+H-rhamnose]+",
"[M+H-hydroxytyrosol-H2O]+",
"[OHTYR+H-H2O]+", "13C[OHTYR+H-H2O]+", "[TYR+H-H2O]+",
"[ELENOLIC+H]+",
"[DOA+H]+", "[DOA+H-H2O]+",
"[caffeic+H-H2O]+",
"[caffeic acid glucoside +H-H2O]+",
"13C[caffeic acid glucoside +H-H2O]+",
"[coumaric acid +H]+",
"[M+H-PA]+", "13C[M+H-PA]+",
"[M+H-18:0]+", "[M+H-18:1]+", "13C[M+H-18:1]+",
"[M+H-18:2]+", "13C[M+H-18:2]+",
"[M+H-20:1]+",
"[339]+",
"[add]+", "[add+hexose]+",
"[frag]+","13C[frag]+",
"[i0]+", "13C[i0]+", "(2)13C[i0]+", "[i1]+",
"[i3]+", "[i3+CH3COOK]+","frag[+]",
"[i01]+", "13C[i01]+", "2(13C)[i01]+", "[i02]+", "13C[i02]+", "[i03]+", "13C[i03]+",
"[i04]+", "13C[i04]+", "[i05]+", "[i06]+", "[i07]+",
"[i08]+", "[i09]+", "[i10]+", "[i11]+", "[i12]+", "[i13]+",
"[+]", "13C[+]",
"[251 + C2H8N]+", "[251 add-1]+", "[251 add-2]+",
"[283 i1]+", "[283 i2]+", "[283 i3]+")
save.image("ann_order.RData")