ACCESSION: MSBNK-BS-BS003906
RECORD_TITLE: Gallocatechin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
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$FOCUSED_ION: PRECURSOR_M/Z 305.0674
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00p0-0941000000-47f58a4dd33c3125d051
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  109.0295 94 94
  110.0347 10 10
  111.0452 32 32
  121.0294 25 25
  123.0087 35 35
  123.0452 13 13
  124.0156 25 25
  125.0250 999 999
  126.0292 102 102
  135.0462 16 16
  137.0249 518 518
  138.0299 82 82
  139.0403 222 222
  140.0448 27 27
  147.0474 10 10
  149.0248 37 37
  150.0321 21 21
  151.0394 44 44
  153.0182 12 12
  159.0447 15 15
  161.0240 28 28
  162.0293 10 10
  163.0398 21 21
  164.0107 61 61
  165.0198 392 392
  166.0244 70 70
  167.0351 289 289
  168.0398 35 35
  173.0617 14 14
  175.0399 44 44
  175.0778 14 14
  176.0457 11 11
  177.0193 72 72
  177.0553 59 59
  178.0250 27 27
  178.0609 10 10
  179.0353 236 236
  180.0387 47 47
  181.0507 17 17
  185.0611 13 13
  189.0562 30 30
  191.0351 37 37
  191.0717 28 28
  193.0512 25 25
  199.0405 19 19
  200.0473 10 10
  201.0546 24 24
  203.0352 49 49
  204.0423 45 45
  205.0491 20 20
  207.0659 40 40
  208.0709 12 12
  213.0559 17 17
  215.0359 11 11
  215.0709 13 13
  217.0508 62 62
  218.0564 35 35
  219.0298 14 14
  219.0668 243 243
  220.0708 59 59
  221.0461 161 161
  222.0505 37 37
  228.0420 11 11
  229.0509 20 20
  230.0582 11 11
  231.0666 33 33
  232.0719 10 10
  233.0465 32 32
  233.0808 22 22
  234.0484 12 12
  235.0617 46 46
  236.0649 17 17
  237.0769 70 70
  238.0807 18 18
  239.0347 10 10
  241.0508 35 35
  242.0228 11 11
  242.0551 11 11
  243.0298 20 20
  243.0654 45 45
  244.0713 15 15
  245.0458 19 19
  247.0242 17 17
  257.0457 67 67
  258.0511 22 22
  259.0261 11 11
  259.0594 21 21
  261.0411 11 11
  261.0773 145 145
  262.0811 40 40
  263.0566 25 25
  274.0490 76 76
  275.0562 82 82
  276.0612 21 21
  285.0411 45 45
  286.0447 16 16
  287.0557 21 21
  288.0619 10 10
  303.0506 24 24
  304.0565 13 13
  305.0674 389 389
  306.0711 116 116
//