MassBank Record: MSBNK-BS-BS002037
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
//