MassBank Record: RP009602



 dhas#18; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP009602
RECORD_TITLE: dhas#18; LC-ESI-QTOF; MS2; CE: 20; 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 96

CH$NAME: dhas#18 CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C17H32O8 CH$EXACT_MASS: 364.2097 CH$SMILES: CC(C[C@H](O)CCCC[C@@H](O)CC(O)=O)O[C@@H]1OC(C)[C@H](O)CC1O CH$IUPAC: InChI=1S/C17H32O8/c1-10(24-17-15(21)9-14(20)11(2)25-17)7-12(18)5-3-4-6-13(19)8-16(22)23/h10-15,17-21H,3-9H2,1-2H3,(H,22,23)/t10?,11?,12-,13-,14-,15?,17-/m1/s1 CH$LINK: INCHIKEY KOPWGKUEIMDQOP-YSEGPLCXSA-N
AC$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 20 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 2.780 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.1535 MS$FOCUSED_ION: PRECURSOR_M/Z 365.217 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: splash10-000t-0930000000-1be9df712bcc7f8faa4e PK$NUM_PEAK: 126 PK$PEAK: m/z int. rel.int. 55.0539 84 2 61.0391 64 1 65.1321 36 1 66.1045 48 1 66.1406 86 2 69.0699 128 3 71.0491 166 5 74.9955 110 3 78.235 72 2 81.0693 334 10 82.073 42 1 83.0485 72 2 85.0642 300 9 92.0376 40 1 93.0699 60 1 94.1571 42 1 99.991 48 1 100.0237 46 1 100.182 80 2 101.9972 68 2 107.0703 98 3 109.0168 50 1 111.0451 58 1 112.1122 54 1 112.1459 58 1 113.0965 112 3 117.1022 42 1 119.9932 52 1 120.2452 40 1 121.1008 278 8 125.107 46 1 126.0476 72 2 126.0625 44 1 127.0801 52 1 128.0618 44 1 128.1206 36 1 128.9921 64 1 129.0547 156 4 129.0785 40 1 133.9954 50 1 135.0755 40 1 138.9996 56 1 139.111 930 29 139.999 38 1 140.1154 246 7 141.0902 46 1 143.0699 402 12 143.0931 44 1 144.1935 90 2 145.0982 72 2 146.0728 42 1 148.0317 54 1 150.199 36 1 151.0605 60 1 151.9973 70 2 152.1531 36 1 153.1278 102 3 153.1686 78 2 153.1907 56 1 154.0021 56 1 154.0223 42 1 155.0088 50 1 156.9625 36 1 157.0575 68 2 157.0857 396 12 157.1232 362 11 157.1707 102 3 158.0885 128 3 159.2105 38 1 159.9634 62 1 159.9839 44 1 161.0147 70 2 162.0253 64 1 163.111 970 30 164.2349 60 1 165.09 128 3 166.0941 68 2 167.9999 46 1 173.1168 160 4 173.2001 38 1 173.9819 40 1 175.1707 76 2 175.213 54 1 178.0368 46 1 178.0792 38 1 181.1216 17302 540 182.0891 78 2 182.1259 1156 36 183.1111 56 1 183.1271 92 2 183.2308 50 1 185.0661 44 1 187.0321 56 1 189.0731 48 1 189.0954 56 1 190.1235 50 1 190.1631 66 2 192.0137 48 1 192.0452 82 2 195.997 50 1 197.009 48 1 198.1624 46 1 199.1324 31972 999 200.1359 3732 116 201.1366 244 7 202.1342 62 1 204.9732 50 1 205.1313 60 1 212.0592 40 1 214.0905 50 1 215.9676 42 1 217.143 5812 181 218.0808 42 1 218.1298 46 1 219.1429 86 2 222.2287 44 1 231.2034 42 1 233.0769 64 1 235.1533 13974 436 237.1578 322 10 237.1696 54 1 252.1802 38 1 286.1771 42 1 311.1804 36 1 311.1932 64 1 369.1661 36 1 //