ACCESSION: MSBNK-Fiocruz-FIO01110
RECORD_TITLE: Azadirachtin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2020.06.10
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBB03_Azadirachtin_pos_20eV.txt

CH$NAME: Azadirachtin
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C₃₅H₄₄O₁₆
CH$EXACT_MASS: 720.26294
CH$SMILES: O([C@@](C)31)[C@]1([C@]([C@H](O)6)([C@@]([C@@](O)(C(OC)=O)8)([H])[C@](CO8)([C@@]5([H])7)[C@H](C[C@H]([C@@](CO[C@@]67[H])5C(=O)OC)OC(C)=O)OC(C(C)=CC)=O)C)[C@H](C4)O[C@@]([H])([C@@]2(O)[C@@H]34)OC=C2
CH$IUPAC: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
CH$LINK: KEGG C08748
CH$LINK: INCHIKEY FTNJWQUOZFUQQJ-NDAWSKJSSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-0udr-0000052900-126496e9d388c2baab17
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  269.081000 1151.000000 13
  301.108000 1140.000000 13
  329.102100 2469.000000 28
  389.123900 3200.000000 37
  390.128000 921.000000 11
  405.119600 1866.000000 21
  421.165300 1065.000000 12
  433.114300 1805.000000 21
  447.130200 1577.000000 18
  463.140000 1030.000000 12
  465.140600 4872.000000 56
  466.143400 1274.000000 15
  481.152300 1300.000000 15
  481.187100 1472.000000 17
  483.165800 1175.000000 14
  495.166100 1322.000000 15
  497.145800 1216.000000 14
  499.159300 1111.000000 13
  501.176700 963.000000 11
  507.165800 5182.000000 60
  508.169300 1636.000000 19
  511.159000 1225.000000 14
  515.155600 881.000000 10
  525.142500 4229.000000 49
  525.176000 4507.000000 52
  526.147300 1453.000000 17
  526.179800 1695.000000 20
  529.171300 1315.000000 15
  533.166000 1118.000000 13
  543.152800 4600.000000 53
  543.186200 3302.000000 38
  544.154800 1096.000000 13
  544.190200 946.000000 11
  549.177300 873.000000 10
  553.171700 1035.000000 12
  555.187600 896.000000 10
  561.163400 2724.000000 31
  561.196300 985.000000 11
  562.166300 978.000000 11
  567.187000 12205.000000 141
  568.189500 3436.000000 40
  569.194300 1028.000000 12
  571.182500 1356.000000 16
  585.198700 49965.000000 576
  586.201500 15445.000000 178
  587.204600 3894.000000 45
  589.192500 1308.000000 15
  603.178800 5083.000000 59
  603.208700 7473.000000 86
  604.177400 1619.000000 19
  604.210500 2681.000000 31
  621.185900 4224.000000 49
  621.219500 3130.000000 36
  622.186900 1592.000000 18
  622.223200 1052.000000 12
  625.226600 1591.000000 18
  661.215900 2749.000000 32
  662.217700 989.000000 11
  667.240600 1951.000000 22
  679.227300 1281.000000 15
  685.251800 10942.000000 126
  686.255300 4491.000000 52
  687.253800 1428.000000 16
  689.246600 4187.000000 48
  703.262800 86718.000000 999
  704.266100 31833.000000 367
  705.268400 8377.000000 97
  706.270600 1193.000000 14
  707.258000 7760.000000 89
  708.259000 1248.000000 14
  720.288500 2231.000000 26
  721.239300 41062.000000 473
  722.242100 14500.000000 167
  723.244700 4346.000000 50
  724.230600 1138.000000 13
  725.267500 5059.000000 58
//