Spectrum EQ435808 for [D-Asp3,E-Dhb7]-Microcystin-RR

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
C48H73N13O12
1023.550164776
O=C(O)C1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)CCC(N=C(O)C(C)C(N=C(O)C(N=C(O)C1)CCCNC(=N)N)C=CC(=CC(C)C(OC)CC=2C=CC=CC2)C)C(=O)O)=CC)C)CCCNC(=N)N
InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23?,31-7?
JIVQGWHGELHXHV-ODPTUVSSSA-N

Mass Spectral Metadata

NameValue
EQ435808
2020.02.03
E. Janssen [dtc], B. Lauper [com]
CC BY SA
Copyright (C) Eawag 2019
1023.5502
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
150 % (nominal)
17500
XBridge C18 3.5um, 2.1x50mm, Waters
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
200 uL/min
7.034 min
water with 0.1% formic acid
MeOH with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.1
positive
1.426688106422004
0.8864511612406925
1024.5574
[M+H]+
0.7171643091394967 ppm
-7.34775999944759E-4 Da