ACCESSION: MSBNK-BS-BS003339
RECORD_TITLE: Morin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Morin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.0427
CH$SMILES: C1(=C(C(=C(C(=C1O[H])[H])O[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
CH$LINK: CAS 11128-85-1
CH$LINK: COMPTOX DTXSID1022398
CH$LINK: INCHIKEY YXOLAZRVSSWPPT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281670

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.882-2005.27
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 414 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 299
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0910000000-f4855d0bab3b1b8fa113
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  107.0134 172 172
  109.0285 68 68
  113.0398 53 53
  115.0555 86 86
  117.0347 88 88
  119.0130 112 112
  121.0292 216 216
  123.0093 59 59
  124.0159 41 41
  125.0237 231 231
  127.0537 65 65
  129.0326 72 72
  131.0505 54 54
  133.0279 247 247
  135.0078 427 427
  139.0497 62 62
  143.0487 130 130
  145.0288 111 111
  147.0197 200 200
  148.0151 567 567
  149.0225 999 999
  150.0237 42 42
  151.0029 336 336
  153.0191 62 62
  154.0403 46 46
  155.0479 87 87
  157.0272 213 213
  158.0341 45 45
  159.0427 207 207
  161.0232 127 127
  163.0014 161 161
  171.0436 197 197
  173.0219 152 152
  175.0375 234 234
  176.0422 42 42
  182.0352 90 90
  183.0432 177 177
  185.0255 210 210
  187.0354 55 55
  198.0300 112 112
  199.0381 195 195
  201.0271 57 57
  203.0335 79 79
  215.0337 81 81
  226.0269 58 58
  227.0339 242 242
  228.0367 40 40
  243.0307 198 198
  253.0149 41 41
  271.0260 206 206
  272.0297 52 52
  283.0263 39 39
//