ACCESSION: MSBNK-AAFC-AC000404
RECORD_TITLE: 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: 7,8-Dihydroxy calonectrin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₉H₂₆O₈
CH$EXACT_MASS: 382.16276
CH$SMILES: CC1=CC2C(C(C1O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)COC(=O)C
CH$IUPAC: InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3
CH$LINK: INCHIKEY JSKXQQKSUOVSKS-UHFFFAOYSA-N
CH$LINK: CAS 95673-99-7
CH$LINK: PUBCHEM CID:557474
CH$LINK: CHEMSPIDER 484624

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 2.9
AC$CHROMATOGRAPHY: NAPS_RTI 805
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 187.1128
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1589
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-05p9-0920000000-f0295bc2ebe26f0a19d5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0706 C7H9+ 7.65
  97.0657 C6H9O1+ 9.29
  107.0494 C7H7O1+ 2.37
  109.0656 C7H9O1+ 7.35
  117.0708 C9H9+ 7.79
  119.0865 C9H11+ 8.06
  121.0656 C8H9O1+ 6.62
  125.0603 C7H9O2+ 4.73
  127.0762 C7H11O2+ 6.61
  129.0709 C10H9+ 7.84
  131.086 C10H11+ 3.51
  133.1023 C10H13+ 8.32
  137.0606 C8H9O2+ 6.51
  143.0862 C11H11+ 4.61
  145.102 C11H13+ 5.57
  147.0815 C10H11O1+ 7.14
  157.0658 C11H9O1+ 6.38
  157.1018 C12H13+ 3.87
  159.081 C11H11O1+ 3.46
  159.1176 C12H15+ 4.75
  161.0966 C11H13O1+ 3.09
  161.1334 C12H17+ 5.61
  169.1018 C13H13+ 3.6
  171.0814 C12H11O1+ 5.55
  171.1174 C13H15+ 3.25
  173.0967 C12H13O1+ 3.45
  175.0764 C11H11O2+ 5.94
  181.1012 C14H13+ 0.04
  185.097 C13H13O1+ 4.85
  187.1128 C13H15O1+ 5.59
  189.0919 C12H13O2+ 4.7
  189.1285 C13H17O1+ 5.78
  197.0968 C14H13O1+ 3.54
  199.1131 C14H15O1+ 6.76
  203.1076 C13H15O2+ 4.61
  209.0979 C15H13O1+ 8.6
  215.1068 C14H15O2+ 0.63
  217.1243 C14H17O2+ 9.14
  227.1073 C15H15O2+ 2.8
  233.1192 C14H17O3+ 8.47
  245.1179 C15H17O3+ 2.75
  263.1277 C15H19O4+ -0.33
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  63.1929 38720.35546875 44
  65.2997 27234.48046875 31
  70.8642 33034.80859375 37
  73.4207 36888.765625 42
  79.0551 70501.6875 82
  81.0708 136171.359375 159
  90.0716 33384.60546875 38
  91.0552 62068.3203125 72
  93.0699 68502.8515625 79
  95.0504 130006.4921875 152
  97.0648 32818.26953125 37
  107.0491 65113.32421875 75
  107.1209 33356.90625 38
  109.0648 660415.8125 778
  117.0699 180389.921875 211
  119.0855 80410.6796875 93
  121.0648 231496.671875 272
  125.0597 184992.765625 217
  127.0754 375831.1875 442
  129.0699 44161.09765625 51
  131.0855 85778.1015625 100
  133.1012 45341.421875 52
  135.082 42805.83984375 49
  137.0597 366851.09375 431
  143.0855 251395.9375 295
  145.1012 179531.9375 210
  145.6885 33160.14453125 38
  147.0804 77430.7109375 90
  154.2106 46113.7421875 53
  157.0648 42356.2578125 48
  157.1012 161223.75 189
  159.0804 77974.28125 90
  159.1168 495630.40625 583
  161.0961 63981.3984375 74
  161.1325 48833.17578125 56
  169.1012 75601.640625 88
  171.0804 46757.83984375 54
  171.1168 440600.28125 518
  173.0961 207028.90625 243
  173.6564 34841.4609375 40
  175.0754 36147.0 41
  181.1012 115880.359375 135
  185.0961 86976.8203125 101
  187.1118 847732.375 999
  189.091 64266.421875 74
  189.1274 155322.75 182
  192.4996 38042.35546875 43
  197.0961 219554.078125 257
  199.1118 570799.75 672
  201.1296 41197.04296875 47
  203.1067 58504.21484375 68
  209.0961 70743.375 82
  215.1067 314654.59375 370
  217.1223 337934.3125 397
  227.1067 333190.09375 392
  233.1172 50103.33984375 58
  245.1172 275359.96875 323
  263.1278 137213.765625 160
  289.5703 40163.80078125 46
//