ACCESSION: MSBNK-AAFC-AC000405
RECORD_TITLE: 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 109.0657
MS$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$SPLASH: splash10-0a5i-1900000000-169f60d12a33f1be08d0
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
95.0499 C6H7O1+ 7.93
105.0705 C8H9+ 5.82
107.05 C7H7O1+ 7.98
109.0657 C7H9O1+ 8.27
113.0607 C6H9O2+ 8.77
117.0707 C9H9+ 6.94
119.0863 C9H11+ 6.38
121.0655 C8H9O1+ 5.8
125.0602 C7H9O2+ 3.93
127.0758 C7H11O2+ 3.46
129.0707 C10H9+ 6.29
131.0866 C10H11+ 8.09
133.0652 C9H9O1+ 3.02
133.1017 C10H13+ 3.82
135.0804 C9H11O1+ -0.37
137.0603 C8H9O2+ 4.32
139.076 C8H11O2+ 4.6
142.0786 C11H10+ 6.24
143.086 C11H11+ 3.21
144.0944 C11H12+ 7.18
145.065 C10H9O1+ 1.39
145.102 C11H13+ 5.57
147.0812 C10H11O1+ 5.1
154.0778 C12H10+ 0.56
155.086 C12H11+ 2.97
156.094 C12H12+ 4.06
157.1015 C12H13+ 1.96
158.0736 C11H10O1+ 6.17
159.0812 C11H11O1+ 4.71
159.1174 C12H15+ 3.49
161.0968 C11H13O1+ 4.33
161.1333 C12H17+ 4.99
165.0696 C13H9+ -1.74
169.1021 C13H13+ 5.37
171.1176 C13H15+ 4.42
173.0972 C12H13O1+ 6.34
175.1131 C12H15O1+ 7.69
181.1022 C14H13+ 5.57
184.0896 C13H12O1+ 7.19
185.0975 C13H13O1+ 7.55
187.1127 C13H15O1+ 5.06
189.128 C13H17O1+ 3.14
197.0973 C14H13O1+ 6.08
199.1122 C14H15O1+ 2.24
201.1108 C10H17O4+ -6.64
203.1079 C13H15O2+ 6.09
209.0978 C15H13O1+ 8.12
212.0837 C14H12O2+ 2.42
215.1081 C14H15O2+ 6.68
217.1234 C14H17O2+ 4.99
227.1073 C15H15O2+ 2.8
245.1174 C15H17O3+ 0.71
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
51.6738 32587.47265625 35
60.7192 30025.80078125 32
67.0551 32177.087890625 34
69.0347 33515.8671875 36
75.4346 30557.984375 33
78.0412 30709.65625 33
79.0553 188228.234375 208
81.071 397306.96875 442
83.0508 35892.15625 39
86.4307 34352.17578125 37
91.0552 176715.859375 196
93.0709 157263.078125 174
94.4172 32635.841796875 35
95.0491 69831.8203125 76
97.5636 32517.326171875 35
105.0699 277433.53125 308
105.768 40163.15625 43
107.0491 142713.21875 158
109.0648 896327.0 999
113.0597 58050.4765625 63
117.0699 425252.1875 473
119.0855 199059.21875 221
121.0648 291785.4375 324
125.0597 147483.390625 163
127.0754 363453.625 404
129.0699 195365.875 216
131.0855 391342.3125 435
133.0648 51186.4609375 56
133.1012 47994.30859375 52
133.5352 35408.3125 38
135.0804 40245.19140625 43
137.0597 508630.4375 566
139.0754 46660.9921875 51
142.0777 42912.08203125 46
143.0855 364731.78125 405
144.0934 58307.56640625 64
145.0648 80371.1484375 88
145.1012 235942.46875 262
147.0804 136196.34375 150
147.1189 52387.875 57
154.0777 47422.23046875 51
155.0855 54300.27734375 59
156.0934 60703.79296875 66
157.1012 308898.03125 343
158.0726 44493.7734375 48
159.0804 188400.71875 209
159.1168 493414.6875 549
161.0961 152333.640625 168
161.1325 44438.421875 48
165.0699 51567.3671875 56
169.1012 187659.40625 208
171.1168 428201.5625 476
173.0961 218454.15625 242
175.1118 72191.9140625 79
181.1012 75959.7890625 83
184.0883 81609.546875 90
185.0961 82809.6640625 91
187.1118 598311.875 666
189.1274 72959.9921875 80
197.0961 156849.9375 173
199.1118 390128.09375 434
201.1121 46403.69921875 50
203.1067 44837.20703125 49
209.0961 68397.03125 75
212.0832 40529.37109375 44
215.1067 223714.796875 248
217.1223 141786.078125 157
227.1067 77517.921875 85
238.4149 39013.16796875 42
245.1172 65718.296875 72
251.854 42413.3125 46
331.0609 42235.0 46
//
