ACCESSION: MSBNK-LCSB-LU052601
RECORD_TITLE: Ancymidol; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 526
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8087
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8085
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ancymidol
CH$NAME: cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H16N2O2
CH$EXACT_MASS: 256.1212
CH$SMILES: COC1=CC=C(C=C1)C(O)(C1CC1)C1=CN=CN=C1
CH$IUPAC: InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3
CH$LINK: CAS
12771-68-5
CH$LINK: CHEBI
73171
CH$LINK: KEGG
C18774
CH$LINK: PUBCHEM
CID:25572
CH$LINK: INCHIKEY
HUTDUHSNJYTCAR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23841
AC$INSTRUMENT: Q Exactive 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 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.425 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 257.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8088328.03125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a4i-0090000000-fec180f01022e5511250
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0447 C4H5N2+ 1 81.0447 -0.76
95.0491 C6H7O+ 1 95.0491 -0.06
121.0648 C8H9O+ 1 121.0648 0.07
121.076 C7H9N2+ 1 121.076 -0.14
122.0599 C7H8NO+ 1 122.06 -0.75
135.0439 C8H7O2+ 1 135.0441 -1.02
149.0709 C8H9N2O+ 1 149.0709 -0.29
161.0961 C11H13O+ 1 161.0961 0.3
165.0064 C10HN2O+ 1 165.0083 -11.91
171.0803 C12H11O+ 1 171.0804 -1.07
177.0909 C11H13O2+ 1 177.091 -0.46
185.096 C13H13O+ 1 185.0961 -0.52
195.0802 C14H11O+ 1 195.0804 -1
202.122 C13H16NO+ 1 202.1226 -3.34
212.1071 C14H14NO+ 1 212.107 0.45
213.0912 C14H13O2+ 1 213.091 0.78
215.0817 C12H11N2O2+ 1 215.0815 1
216.0891 C12H12N2O2+ 1 216.0893 -0.88
225.01 C15HN2O+ 1 225.0083 7.34
230.1178 C14H16NO2+ 1 230.1176 1.04
239.1178 C15H15N2O+ 1 239.1179 -0.21
242.1049 C14H14N2O2+ 1 242.105 -0.36
257.1283 C15H17N2O2+ 1 257.1285 -0.5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
81.0447 139262.5 18
95.0491 12805.8 1
121.0648 7741.2 1
121.076 8707.1 1
122.0599 41628.6 5
135.0439 119719.4 16
149.0709 41391.2 5
161.0961 8699 1
165.0064 20038.6 2
171.0803 10661.2 1
177.0909 76111.6 10
185.096 74656.8 10
195.0802 28991.2 3
202.122 16096.7 2
212.1071 22995 3
213.0912 43603.8 5
215.0817 26259.6 3
216.0891 8591.4 1
225.01 34227.8 4
230.1178 29876.5 4
239.1178 107390.8 14
242.1049 8778.6 1
257.1283 7356261.5 999
//
