MassBank Record: RP009403



 osas#9; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: INCHIKEY YHQWACJRIRKIAL-QYURMBASSA-N
AC$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 //