MassBank Record: MSBNK-RIKEN_NPDepo-NGA04112
ACCESSION: MSBNK-RIKEN_NPDepo-NGA04112
RECORD_TITLE: Aucubin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoids, Iridoid monoterpenoids
CH$NAME: Aucubin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C15H22O9
CH$EXACT_MASS: 346.3372
CH$SMILES: OCC1=C[C@@H](O)[C@@H]2C=COC(OC3OC(CO)C(O)C(O)C3O)[C@H]12
CH$IUPAC: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9?,10+,11?,12?,13?,14?,15?/m0/s1
CH$LINK: CAS
479-98-1
CH$LINK: CHEMSPIDER
82585
CH$LINK: INCHIKEY
RJWJHRPNHPHBRN-JKKFXBJFSA-N
AC$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$SPLASH: splash10-001i-0903000000-a9ace9561d023e91e00a
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
118.6 2.56 2
118.7 4.37 4
118.8 6.4 6
118.9 7.46 7
119.0 6.66 6
119.1 4.4 4
164.3 2.02 2
164.4 3.91 3
164.5 7.52 7
164.6 11.34 11
164.7 12.95 12
164.8 11.35 11
164.9 8.65 8
165.0 7.48 7
165.1 7.64 7
165.2 6.7 6
165.3 3.98 3
178.6 1.82 1
178.7 3.54 3
178.8 6.71 6
178.9 10.23 10
179.0 11.69 11
179.1 9.5 9
179.2 5.1 5
182.1 1.25 1
182.2 2.57 2
182.3 6.53 6
182.4 12.72 12
182.5 21.71 21
182.6 34.54 34
182.7 54.17 54
182.8 77.29 77
182.9 95.35 95
183.0 99.99 99
183.1 91.72 91
183.2 77.83 77
183.3 61.53 61
183.4 40.04 39
183.5 16.56 16
183.6 1.05 1
344.3 2.22 2
344.4 3.46 3
344.5 6.68 6
344.6 13.27 13
344.7 21.14 21
344.8 26.94 26
344.9 29.67 29
345.0 29.63 29
345.1 25.66 25
345.2 17.27 17
345.3 7.83 7
345.4 2.28 2
390.4 2.24 2
390.5 4.04 4
390.6 6.65 6
390.7 9.84 9
390.8 12.1 12
390.9 12.18 12
391.0 11.59 11
391.1 14.23 14
391.2 18.87 18
391.3 19.27 19
391.4 12.64 12
391.5 4.08 4
//
system version 2.2.8-SNAPSHOT