ACCESSION: MSBNK-BGC_Munich-RP009403
RECORD_TITLE: osas#9; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 94

CH$NAME: osas#9
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₃H₃₃NO₁₀
CH$EXACT_MASS: 483.2104
CH$SMILES: CC(CCC(O)=O)O[C@@H]1OC(C)[C@@H](CC1O)OC(=O)CCC(=O)NC[C@H](O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C23H33NO10/c1-13(3-9-21(29)30)32-23-17(26)11-19(14(2)33-23)34-22(31)10-8-20(28)24-12-18(27)15-4-6-16(25)7-5-15/h4-7,13-14,17-19,23,25-27H,3,8-12H2,1-2H3,(H,24,28)(H,29,30)/t13?,14?,17?,18-,19+,23+/m0/s1
CH$LINK: INCHIKEY YHQWACJRIRKIAL-QYURMBASSA-N
CH$LINK: PUBCHEM CID:134160316

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.105 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0753
MS$FOCUSED_ION: PRECURSOR_M/Z 484.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-014i-1490000000-b21b8c382ddd884dc68e
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  55.0387 46 3
  57.033 90 6
  57.2446 52 3
  59.0477 36 2
  62.0934 40 2
  67.0538 376 27
  69.0317 52 3
  71.0475 52 3
  72.0438 52 3
  73.0274 108 7
  74.0344 44 3
  78.0215 42 3
  79.0506 56 4
  81.0695 68 4
  83.0497 878 63
  84.0525 42 3
  84.0801 136 9
  84.2444 66 4
  85.0643 436 31
  91.0537 144 10
  94.0158 40 2
  95.049 360 25
  100.039 602 43
  101.0234 1036 74
  101.0595 556 39
  105.1141 54 3
  105.2419 48 3
  107.0485 86 6
  112.0636 66 4
  113.0591 392 28
  115.1529 68 4
  116.1655 62 4
  118.086 64 4
  119.0492 146 10
  120.0546 68 4
  121.1639 46 3
  124.0154 36 2
  125.9948 42 3
  128.0061 66 4
  129.0035 58 4
  130.0251 86 6
  130.1569 36 2
  134.1973 48 3
  135.0318 78 5
  136.0754 2644 190
  137.0933 36 2
  139.9705 36 2
  140.0781 50 3
  143.0845 66 4
  146.0233 36 2
  148.0745 76 5
  153.0427 42 3
  153.0667 42 3
  154.087 76 5
  154.2163 48 3
  155.0718 98 7
  156.1767 78 5
  157.0475 66 4
  157.1959 64 4
  159.0256 44 3
  162.0503 40 2
  163.1821 44 3
  166.1876 78 5
  167.0416 58 4
  167.9799 92 6
  169.1341 66 4
  172.0745 208 14
  173.0596 180 12
  173.0854 98 7
  173.0958 284 20
  174.0576 98 7
  176.1231 36 2
  176.1481 42 3
  183.0996 42 3
  185.2122 48 3
  186.0756 58 4
  187.0709 58 4
  187.1518 40 2
  190.0857 200 14
  190.1227 1340 96
  191.0883 110 7
  191.1282 300 21
  192.1998 38 2
  194.2181 44 3
  195.0867 46 3
  200.0706 1720 123
  201.0526 248 17
  201.074 338 24
  201.9933 108 7
  202.0562 76 5
  202.0793 42 3
  203.1252 50 3
  207.9596 62 4
  210.1547 40 2
  213.0756 70 5
  213.0886 58 4
  213.1094 38 2
  218.0808 13900 999
  219.0853 1822 130
  220.0429 58 4
  220.0855 300 21
  220.1108 82 5
  222.1612 48 3
  223.0698 38 2
  236.0913 3954 284
  237.0956 480 34
  237.18 70 5
  238.0967 142 10
  242.981 46 3
  246.018 60 4
  248.1306 40 2
  250.1002 40 2
  253.1153 66 4
  265.1174 42 3
  272.1303 74 5
  290.1385 236 16
  331.1294 58 4
  343.9833 50 3
  348.1437 364 26
  349.1463 114 8
  431.2233 48 3
  436.1826 38 2
//