ACCESSION: MSBNK-AAFC-AC000406
RECORD_TITLE: 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 81.0709
MS$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$SPLASH: splash10-0563-2900000000-53e44688acead61b33f7
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
105.0706 C8H9+ 6.78
109.0658 C7H9O1+ 9.19
113.0604 C6H9O2+ 6.12
115.0549 C9H7+ 5.77
117.0707 C9H9+ 6.94
119.0864 C9H11+ 7.22
121.0654 C8H9O1+ 4.97
125.0605 C7H9O2+ 6.33
127.0763 C7H11O2+ 7.4
128.0626 C10H8+ 4.2
129.0703 C10H9+ 3.19
130.0786 C10H10+ 6.81
131.086 C10H11+ 3.51
133.1018 C10H13+ 4.57
137.0602 C8H9O2+ 3.59
141.0707 C11H9+ 5.76
142.0783 C11H10+ 4.12
143.0861 C11H11+ 3.91
144.0942 C11H12+ 5.79
145.0652 C10H9O1+ 2.77
145.1021 C11H13+ 6.26
147.0808 C10H11O1+ 2.38
154.0779 C12H10+ 1.21
155.0854 C12H11+ -0.9
156.0942 C12H12+ 5.34
157.1017 C12H13+ 3.23
158.0731 C11H10O1+ 3.01
159.0813 C11H11O1+ 5.34
159.1174 C12H15+ 3.49
161.0971 C11H13O1+ 6.2
165.0705 C13H9+ 3.71
166.0789 C13H10+ 7.14
175.0769 C11H11O2+ 8.8
187.1127 C13H15O1+ 5.06
197.0968 C14H13O1+ 3.54
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
56.7321 30193.791015625 50
59.133 29426.935546875 48
67.0553 55843.38671875 93
69.0343 34170.34765625 56
79.0552 397367.71875 670
81.0709 591778.3125 999
90.5763 37812.26953125 62
91.0554 331010.21875 558
93.0709 151529.890625 255
95.0502 162826.375 274
97.0659 41204.5546875 68
105.0699 496485.75 837
107.0504 85174.59375 142
109.0648 527966.75 891
113.0597 59279.81640625 99
115.0542 79931.4140625 134
117.0699 373497.0625 630
119.0855 220237.984375 371
121.0648 317763.78125 535
125.0597 88517.3671875 148
127.0754 74936.953125 125
128.0621 192799.703125 324
129.0699 309690.90625 522
130.0777 65571.71875 109
131.0855 461805.4375 779
133.1012 159777.03125 268
137.0597 239626.515625 403
141.0699 210105.1875 354
142.0777 208632.3125 351
143.0855 311025.25 524
144.0934 184495.75 310
145.0648 73841.03125 123
145.1012 176317.625 296
147.0804 72781.875 121
154.0777 92769.546875 155
155.0855 52503.79296875 87
156.0934 171627.84375 289
157.1012 193207.515625 325
158.0726 50898.015625 85
159.0804 180434.109375 303
159.1168 172577.15625 290
161.0961 84523.3046875 141
163.567 38702.3984375 64
165.0699 66410.4765625 111
166.0777 64537.56640625 108
175.0754 47678.484375 79
187.1118 76648.953125 128
197.0961 49011.09765625 81
286.8901 38413.54296875 63
287.2199 49779.73828125 83
//
