MassBank Record: MSBNK-RIKEN_NPDepo-NGA03556
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03556
RECORD_TITLE: Alloside B; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes
CH$NAME: Alloside B
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C39H66O14
CH$EXACT_MASS: 758.9525
CH$SMILES: CC(C)CCC(O)[C@@H](C)C1C(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)CC2C3CC=C4C[C@@H](O)CC(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)[C@]4(C)C3CC[C@@]21C
CH$IUPAC: InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18-,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,31-,32?,33?,34?,35?,36-,37+,38+,39+/m1/s1
CH$LINK: CAS
142735-55-5
CH$LINK: CHEMSPIDER
2331841
CH$LINK: INCHIKEY
JPJDIOVDAAVUNF-JCBACFEVSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-0a4i-0000020900-a1929ad189bbbd2d1e77
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
160.3 2.12 2
160.4 3.05 3
160.5 3.94 3
160.6 4.29 4
160.7 3.77 3
160.8 2.62 2
594.4 2.11 2
594.5 3.39 3
594.6 5.72 5
594.7 9.74 9
594.8 15.52 15
594.9 21.89 21
595.0 26.29 26
595.1 26.34 26
595.2 22.84 22
595.3 19.58 19
595.4 18.54 18
595.5 17.91 17
595.6 13.77 13
595.7 7.46 7
595.8 2.91 2
756.1 1.51 1
756.2 2.33 2
756.3 3.9 3
756.4 6.63 6
756.5 10.37 10
756.6 15.53 15
756.7 24.62 24
756.8 39.41 39
756.9 56.14 56
757.0 68.38 68
757.1 75.33 75
757.2 82.28 82
757.3 92.17 92
757.4 99.95 99
757.5 96.12 96
757.6 75.25 75
757.7 42.92 42
757.8 13.9 13
757.9 0.95 0
802.4 2.5 2
802.5 3.6 3
802.6 4.8 4
802.7 5.69 5
802.8 5.84 5
802.9 5.24 5
803.0 4.6 4
803.1 4.79 4
803.2 5.96 5
803.3 7.39 7
803.4 8.12 8
803.5 7.5 7
803.6 5.52 5
803.7 2.96 2
//
system version 2.2.8-SNAPSHOT