ACCESSION: MSBNK-BS-BS003016
RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:26 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.07.01)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Catechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.0790
CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
CH$LINK: CAS 154-23-4
CH$LINK: COMPTOX DTXSID3022322
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N
CH$LINK: PUBCHEM CID:9064

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 26 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0044
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
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 122.43 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 289.0712
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-05fr-0920000000-e829a07f24435afac743
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  108.0197 80 80
  109.0288 999 999
  110.0372 74 74
  111.0044 33 33
  119.0469 33 33
  121.0284 274 274
  122.0362 247 247
  123.0120 27 27
  123.0452 739 739
  124.0143 23 23
  124.0496 69 69
  125.0243 696 696
  126.0231 21 21
  129.0360 18 18
  130.0444 26 26
  133.0310 56 56
  134.0428 20 20
  135.0442 113 113
  136.4176 22 22
  137.0236 577 577
  138.0302 47 47
  139.0404 48 48
  140.0430 21 21
  143.0496 31 31
  144.0549 24 24
  145.0262 54 54
  145.0656 37 37
  146.0360 43 43
  147.0439 45 45
  149.0247 366 366
  149.0560 31 31
  150.0315 147 147
  151.0404 440 440
  152.0368 31 31
  158.0357 22 22
  159.0461 181 181
  160.0520 23 23
  160.0774 23 23
  161.0241 207 207
  161.0596 168 168
  162.0301 97 97
  163.0377 48 48
  163.9969 21 21
  164.0109 131 131
  165.0181 161 161
  166.0256 41 41
  167.0372 28 28
  171.0446 41 41
  172.0513 28 28
  173.0597 97 97
  174.0354 51 51
  175.0414 237 237
  176.0428 74 74
  177.0154 42 42
  177.0536 60 60
  179.0314 27 27
  183.0460 33 33
  183.4565 22 22
  184.0552 32 32
  185.0600 77 77
  187.0407 142 142
  188.0479 112 112
  189.0562 18 18
  199.0402 31 31
  199.0738 23 23
  201.0552 86 86
  202.0583 76 76
  203.0317 31 31
  203.0710 320 320
  205.0502 129 129
  206.0486 28 28
  213.0560 22 22
  215.0748 33 33
  216.0483 19 19
  217.0852 32 32
  219.0623 42 42
  221.0808 311 311
  222.0898 39 39
  225.0588 24 24
  227.0388 21 21
  227.0706 70 70
  230.0560 41 41
  231.0302 40 40
  241.0496 38 38
  245.0470 46 46
  245.0802 169 169
  247.0618 49 49
  258.0485 20 20
  269.0422 43 43
  271.0598 37 37
  289.0707 53 53
  290.0764 23 23
//