ACCESSION: MSBNK-CASMI_2016-SM849951
RECORD_TITLE: Monensin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8499
CH$NAME: Monensin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C36H62O11
CH$EXACT_MASS: 670.4292
CH$SMILES: CC[C@]1(CC[C@@H](O1)[C@@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@H](C)[C@H](OC)[C@@H](C)C(O)=O)O1)[C@H]1O[C@@H](C[C@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C
CH$IUPAC: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,36-/m0/s1
CH$LINK: PUBCHEM
CID:28263
CH$LINK: INCHIKEY
GAOZTHIDHYLHMS-GDMSFIFLSA-N
CH$LINK: CHEMSPIDER
26293
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.973 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 669.4221
MS$FOCUSED_ION: PRECURSOR_M/Z 669.4219
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-0000009000-804faad3ea2675612b12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0817 C9H11O- 1 135.0815 1.38
137.097 C9H13O- 1 137.0972 -1.59
153.0922 C9H13O2- 1 153.0921 0.43
194.304 C6H42O5- 1 194.3038 1.4
276.2417 C14H32N2O3- 1 276.2418 -0.69
318.0174 C18H6O6- 1 318.017 1.45
507.1531 C27H25NO9- 2 507.1535 -0.8
637.3938 C35H57O10- 1 637.3957 -3.07
669.4219 C36H61O11- 1 669.4219 -0.07
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
135.0817 4018.9 7
137.097 25494.2 49
153.0922 9603.6 18
194.304 4055.5 7
276.2417 3781.6 7
318.0174 4166.6 8
507.1531 4322.6 8
637.3938 27241 52
669.4219 515574 999
//
