ACCESSION: MSBNK-BS-BS003902
RECORD_TITLE: Gallocatechin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Gallocatechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₄O₇
CH$EXACT_MASS: 306.0740
CH$SMILES: C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
CH$IUPAC: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1
CH$LINK: CAS 3371-27-5
CH$LINK: COMPTOX DTXSID10432358
CH$LINK: INCHIKEY XMOCLSLCDHWDHP-DOMZBBRYSA-N
CH$LINK: PUBCHEM CID:9882981

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 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8507-1505.14
AC$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 67.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 305.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-002r-0900000000-c1cd10a5867d444bd1d3
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  107.0506 24 24
  108.0224 24 24
  109.0298 660 660
  110.0347 84 84
  111.0456 72 72
  115.0544 14 14
  117.0346 24 24
  119.0504 35 35
  120.0236 12 12
  121.0298 165 165
  121.0654 27 27
  122.0355 28 28
  123.0082 199 199
  123.0458 29 29
  124.0166 243 243
  125.0247 999 999
  126.0285 95 95
  130.0435 17 17
  131.0505 31 31
  132.0551 11 11
  133.0293 42 42
  133.0665 25 25
  134.0372 11 11
  135.0074 12 12
  135.0456 32 32
  137.0247 874 874
  137.0619 10 10
  138.0314 234 234
  139.0401 480 480
  139.0604 10 10
  140.0465 45 45
  143.0497 21 21
  145.0293 50 50
  145.0653 20 20
  146.0386 22 22
  147.0443 45 45
  148.0534 15 15
  149.0245 73 73
  149.0602 36 36
  150.0313 37 37
  151.0397 91 91
  152.0427 19 19
  153.0190 39 39
  155.0341 15 15
  157.0648 19 19
  158.0371 23 23
  159.0443 59 59
  160.0509 18 18
  161.0245 97 97
  161.0608 20 20
  162.0310 24 24
  163.0402 27 27
  163.0773 14 14
  164.0109 114 114
  164.0475 23 23
  165.0192 136 136
  165.0539 18 18
  166.0267 55 55
  167.0354 156 156
  168.0389 20 20
  170.0306 11 11
  171.0469 13 13
  172.0512 23 23
  173.0246 22 22
  173.0604 34 34
  174.0341 22 22
  175.0407 86 86
  176.0452 36 36
  177.0181 46 46
  177.0554 44 44
  178.0250 29 29
  179.0354 16 16
  186.0316 14 14
  187.0393 40 40
  188.0452 20 20
  189.0219 15 15
  189.0538 30 30
  190.0584 13 13
  191.0336 35 35
  191.0677 19 19
  193.0506 20 20
  199.0409 23 23
  201.0558 19 19
  202.0597 12 12
  203.0350 25 25
  204.0417 21 21
  211.0395 14 14
  212.0464 10 10
  215.0351 17 17
  217.0509 19 19
  219.0669 44 44
  227.0375 11 11
  229.0515 14 14
  231.0307 10 10
  237.0762 13 13
  242.0170 11 11
//