ACCESSION: MSBNK-BS-BS002018
RECORD_TITLE: Hex-hex-hex-Mal-Bayogenin (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$NAME: Hex-hex-hex-Mal-Bayogenin (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₁H₈₀O₂₃
CH$EXACT_MASS: 1060.5090
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 0.015
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 771.6 sec

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

PK$SPLASH: splash10-066r-9000000011-dddca120391b590ccfdf
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  240.0426 26 26
  283.0605 103 103
  284.0634 21 21
  405.2198 50 50
  405.7214 22 22
  491.2479 10 10
  536.2513 25 25
  556.0020 51 51
  574.2791 21 21
  574.7819 10 10
  624.2711 20 20
  624.7693 12 12
  809.4316 306 306
  810.4330 127 127
  853.4567 196 196
  854.4605 92 92
  855.4488 31 31
  867.4366 186 186
  868.4355 112 112
  869.4414 22 22
  911.4281 33 33
  912.4305 17 17
  941.5013 16 16
  955.4915 52 52
  956.4844 27 27
  963.4689 35 35
  963.9756 35 35
  972.9907 10 10
  973.4920 25 25
  974.4992 31 31
  985.4517 10 10
  986.0081 14 14
  987.4815 13 13
  993.5010 101 101
  993.9998 116 116
  994.4944 80 80
  994.9948 57 57
  995.4950 27 27
  1007.4445 10 10
  1007.4868 42 42
  1007.9985 41 41
  1008.4938 20 20
  1015.5084 905 905
  1016.0052 151 151
  1016.5117 542 542
  1017.0057 68 68
  1017.4987 490 490
  1018.4944 221 221
  1019.4940 83 83
  1029.4976 29 29
  1029.9999 11 11
  1037.5088 75 75
  1038.0090 80 80
  1038.5013 80 80
  1038.9924 61 61
  1039.4774 58 58
  1039.5038 16 16
  1040.4827 13 13
  1041.4825 16 16
  1043.5077 74 74
  1044.5072 28 28
  1059.4998 999 999
  1060.0077 75 75
  1060.5015 632 632
  1061.0167 36 36
  1061.5096 281 281
  1062.5094 100 100
  1071.4098 13 13
  1073.5151 47 47
  1074.4170 10 10
  1074.5259 33 33
  1081.5245 21 21
  1082.0359 23 23
  1082.5082 38 38
  1082.5404 31 31
  1083.0156 12 12
  1083.0452 38 38
  1083.4928 63 63
  1083.5305 14 14
  1085.4767 108 108
  1086.4744 62 62
  1087.4841 74 74
  1088.4906 45 45
  1089.4144 84 84
  1089.5223 13 13
  1090.4225 53 53
  1091.4264 33 33
  1105.5548 15 15
  1112.4011 15 15
  1127.4874 53 53
  1128.4849 56 56
  1129.4856 24 24
  1141.5182 12 12
  1149.5651 14 14
  1159.4213 127 127
  1160.4250 82 82
  1161.4246 33 33
  1195.4708 39 39
  1221.4956 22 22
  1222.4946 10 10
//