ACCESSION: MSBNK-BS-BS002034
RECORD_TITLE: Hex-hexA-dhex-Pen-Pen-Pen (or hex-hex-hex-hex-dhex-Mal) 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$NAME: Hex-hexA-dhex-Pen-Pen-Pen (or hex-hex-hex-hex-dhex-Mal) Zanhic acid (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₇₀H₉₄O₂₉
CH$EXACT_MASS: 1398.5881
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 661.2 sec

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

PK$SPLASH: splash10-000t-0019105100-97a0b8e0b880f5b48ee7
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  556.0020 13 13
  632.2688 554 554
  632.7693 361 361
  633.2723 148 148
  633.7709 42 42
  643.2604 37 37
  643.7624 23 23
  655.2698 132 132
  655.7736 100 100
  656.2737 37 37
  698.2892 130 130
  698.7918 86 86
  699.2912 39 39
  699.7928 15 15
  707.3637 51 51
  708.3703 21 21
  721.2928 156 156
  721.7943 112 112
  722.2930 61 61
  722.7960 19 19
  961.3705 28 28
  962.3693 26 26
  1265.5392 201 201
  1266.0413 20 20
  1266.5426 124 124
  1267.5502 55 55
  1287.5172 36 36
  1288.5342 28 28
  1331.5663 112 112
  1332.0670 145 145
  1332.5673 111 111
  1333.0743 67 67
  1333.5608 31 31
  1397.5846 999 999
  1398.0858 245 245
  1398.5873 792 792
  1399.0873 124 124
  1399.5883 319 319
  1400.0880 19 19
  1400.5913 99 99
  1401.5858 34 34
  1408.5803 23 23
  1409.0796 34 34
  1409.5699 27 27
  1410.0729 16 16
  1419.5657 75 75
  1420.5677 63 63
  1421.5668 25 25
  1448.0531 11 11
  1448.5620 14 14
  1481.5199 16 16
  1487.5526 22 22
  1497.5077 32 32
  1498.5142 30 30
  1499.5117 22 22
//