ACCESSION: MSBNK-Eawag-EQ436002
RECORD_TITLE: Oscillamide Y; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2020.02.03
AUTHORS: E. Janssen [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4360
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Oscillamide Y
CH$NAME: (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C45H59N7O10
CH$EXACT_MASS: 857.4323
CH$SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc3ccc(O)cc3)NC1=O)NC(=O)N[C@@H](Cc4ccc(O)cc4)C(O)=O
CH$IUPAC: InChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5,9-10,13,18,23-26H2,1-4H3,(H,46,56)(H,47,58)(H,48,55)(H,51,57)(H,60,61)(H2,49,50,62)/t27-,28+,34-,35+,36+,37+,38+/m1/s1
CH$LINK: PUBCHEM
CID:15342746
CH$LINK: INCHIKEY
KCAKUFQSCADGHZ-JNFDXLRCSA-N
CH$LINK: CHEMSPIDER
24687556
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.897 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 858.4396
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 2.99.1
PK$SPLASH: splash10-001i-9232320000-71fbc4ec8934b44cf8d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0808 C5H10N+ 1 84.0808 0.34
86.0599 C4H8NO+ 1 86.06 -1.23
114.0549 C5H8NO2+ 1 114.055 -0.07
120.081 C8H10N+ 1 120.0808 1.55
129.1023 C6H13N2O+ 1 129.1022 0.29
205.1342 C12H17N2O+ 1 205.1335 2.99
231.1496 H21N7O7+ 2 231.1497 -0.29
233.1292 C13H17N2O2+ 2 233.1285 3.03
240.17 C10H20N6O+ 2 240.1693 2.73
249.1239 C13H17N2O3+ 1 249.1234 2.12
263.1395 H21N7O9+ 2 263.1395 -0.17
291.1707 C2H25N7O9+ 2 291.1708 -0.51
320.1609 C16H22N3O4+ 3 320.1605 1.33
359.2049 C16H29N3O6+ 4 359.2051 -0.49
376.2227 C20H30N3O4+ 4 376.2231 -1.06
379.235 C21H33NO5+ 3 379.2353 -0.89
387.2395 C21H31N4O3+ 5 387.2391 1.14
405.2133 C20H29N4O5+ 4 405.2132 0.01
417.2504 C24H35NO5+ 3 417.251 -1.3
472.2938 C27H40N2O5+ 4 472.2932 1.31
483.2225 C23H29N7O5+ 4 483.2225 -0.03
540.2812 C42H36+ 5 540.2812 0.1
564.3167 C30H46NO9+ 5 564.3167 -0.07
649.3694 C34H53N2O10+ 5 649.3695 -0.16
681.3538 C41H49N2O7+ 5 681.3534 0.48
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
84.0808 253536.5 999
86.0599 23669 93
114.0549 73941 291
120.081 6893.6 27
129.1023 9116.7 35
205.1342 11644.5 45
231.1496 23422.9 92
233.1292 23639.4 93
240.17 5908.9 23
249.1239 12531.5 49
263.1395 18332.6 72
291.1707 5349.9 21
320.1609 15517.1 61
359.2049 4458.3 17
376.2227 25292.2 99
379.235 9237.1 36
387.2395 13145.8 51
405.2133 58342 229
417.2504 15233.3 60
472.2938 18435.6 72
483.2225 8145.3 32
540.2812 33438.1 131
564.3167 29891.5 117
649.3694 17014.5 67
681.3538 7166.8 28
//
