ACCESSION: MSBNK-BS-BS002037
RECORD_TITLE: HexA-dhex-Pen-Pen-Pen-Zanhic acid (PUT); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: HexA-dhex-Pen-Pen-Pen-Zanhic acid (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₇H₈₈O₂₉
CH$EXACT_MASS: 1236.5411
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$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 665.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00kr-0290003000-60542531995e4fc6d7d7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  309.1021 27 27
  313.0716 19 19
  545.2177 12 12
  566.2496 17 17
  617.2654 515 515
  617.7655 344 344
  618.2683 136 136
  618.7712 51 51
  640.2628 15 15
  647.3026 13 13
  647.8149 11 11
  1103.5626 87 87
  1104.5648 35 35
  1105.5729 30 30
  1149.5651 54 54
  1150.5724 42 42
  1165.5643 40 40
  1166.5668 15 15
  1167.5712 11 11
  1169.5529 75 75
  1170.0559 95 95
  1170.5551 59 59
  1171.0519 47 47
  1171.5372 41 41
  1177.5308 12 12
  1178.0586 11 11
  1178.5388 15 15
  1184.5122 33 33
  1185.0233 36 36
  1185.5189 41 41
  1186.0236 22 22
  1235.5333 999 999
  1236.0371 95 95
  1236.5370 664 664
  1237.0344 41 41
  1237.5366 279 279
  1238.5417 96 96
  1239.5298 28 28
  1246.5146 26 26
  1247.0219 13 13
  1257.5139 108 108
  1258.5176 83 83
  1259.5162 29 29
  1289.4580 34 34
  1319.4724 19 19
  1325.5007 40 40
  1335.4620 38 38
  1336.4641 38 38
  1356.4165 10 10
//