Spectrum EQ320552 for Minocycline

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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
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
DYKFCLLONBREIL-KVUCHLLUSA-N
C23H27N3O7
457.18490020400003
O=C1C=2C(O)=CC=C(C2CC3C1=C(O)C4(O)C(=O)C(C(=N)O)=C(O)C(N(C)C)C4C3)N(C)C

Mass Spectral Metadata

NameValue
Peaks with additional N2/O included
EQ320552
2015.08.26
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
457.1849
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
30 (nominal)
35000
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
3.6 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
RMassBank 1.9.6
negative
3.0582536033481555
0.6584832478061973
456.1776
[M-H]-
0.053058282685868055 ppm
-2.4204000055760844E-5 Da