ACCESSION: MSBNK-LCSB-LU052602
RECORD_TITLE: Ancymidol; LC-ESI-QFT; MS2; CE: 30; 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 8083
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8081
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 7579461.59375
MS$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$SPLASH: splash10-0a4i-2490000000-1db57f44689783c85a25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.84
55.0178 C3H3O+ 1 55.0178 -0.79
69.0334 C4H5O+ 1 69.0335 -1.87
70.0286 C3H4NO+ 1 70.0287 -1.4
79.0543 C6H7+ 1 79.0542 0.37
80.0494 C5H6N+ 1 80.0495 -1.35
81.0447 C4H5N2+ 1 81.0447 -0.38
94.0651 C6H8N+ 1 94.0651 -0.13
95.0491 C6H7O+ 1 95.0491 -0.38
95.0604 C5H7N2+ 1 95.0604 0.31
105.0334 C7H5O+ 1 105.0335 -1.31
107.0605 C6H7N2+ 1 107.0604 1.12
109.0646 C7H9O+ 1 109.0648 -1.88
121.0648 C8H9O+ 1 121.0648 -0.06
121.0758 C7H9N2+ 1 121.076 -1.66
122.06 C7H8NO+ 1 122.06 -0.5
131.0603 C8H7N2+ 1 131.0604 -0.64
135.0439 C8H7O2+ 1 135.0441 -0.79
136.0756 C8H10NO+ 1 136.0757 -0.92
144.0568 C10H8O+ 1 144.057 -1.18
145.0646 C10H9O+ 1 145.0648 -1.04
147.0805 C10H11O+ 1 147.0804 0.46
149.0709 C8H9N2O+ 1 149.0709 0.02
149.096 C10H13O+ 1 149.0961 -0.33
153.0696 C12H9+ 1 153.0699 -1.5
154.0776 C12H10+ 1 154.0777 -0.98
155.0856 C12H11+ 1 155.0855 0.62
159.0802 C11H11O+ 1 159.0804 -1.36
161.0961 C11H13O+ 1 161.0961 0.11
165.0066 C10HN2O+ 1 165.0083 -10.34
170.0725 C12H10O+ 1 170.0726 -0.55
171.0803 C12H11O+ 1 171.0804 -0.62
172.0517 C11H8O2+ 1 172.0519 -1.26
177.0909 C11H13O2+ 1 177.091 -0.46
181.0645 C13H9O+ 1 181.0648 -1.54
181.0883 C13H11N+ 1 181.0886 -1.57
182.0724 C13H10O+ 1 182.0726 -1.34
185.096 C13H13O+ 1 185.0961 -0.28
186.0912 C12H12NO+ 1 186.0913 -0.73
188.0707 C11H10NO2+ 1 188.0706 0.74
195.0804 C14H11O+ 1 195.0804 -0.06
196.0992 C13H12N2+ 1 196.0995 -1.61
197.0835 C13H11NO+ 1 197.0835 -0.23
198.0675 C13H10O2+ 1 198.0675 -0.41
198.0786 C12H10N2O+ 1 198.0788 -1.04
202.0862 C12H12NO2+ 1 202.0863 -0.36
202.1226 C13H16NO+ 1 202.1226 -0.4
207.0917 C14H11N2+ 1 207.0917 0.07
208.0995 C14H12N2+ 1 208.0995 -0.12
211.0865 C13H11N2O+ 1 211.0866 -0.65
212.1069 C14H14NO+ 1 212.107 -0.63
213.0911 C14H13O2+ 1 213.091 0.21
213.1018 C13H13N2O+ 1 213.1022 -2.24
215.0815 C12H11N2O2+ 1 215.0815 -0.21
216.0893 C12H12N2O2+ 1 216.0893 -0.32
224.0944 C14H12N2O+ 1 224.0944 0.06
225.0108 C15HN2O+ 1 225.0083 10.73
229.0973 C13H13N2O2+ 1 229.0972 0.63
230.1174 C14H16NO2+ 1 230.1176 -0.75
239.1178 C15H15N2O+ 1 239.1179 -0.47
240.1021 C15H14NO2+ 1 240.1019 0.79
242.1048 C14H14N2O2+ 1 242.105 -0.8
257.1283 C15H17N2O2+ 1 257.1285 -0.62
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
54.0339 8443.1 2
55.0178 10758.9 2
69.0334 35176 9
70.0286 5070.7 1
79.0543 23608.7 6
80.0494 5491.7 1
81.0447 1095005.8 299
94.0651 26095.3 7
95.0491 70163.9 19
95.0604 5467.5 1
105.0334 9680 2
107.0605 13187.7 3
109.0646 5434.1 1
121.0648 66050.4 18
121.0758 33436.3 9
122.06 160112.9 43
131.0603 8890.7 2
135.0439 751012.1 205
136.0756 10188.7 2
144.0568 5632.6 1
145.0646 10088.1 2
147.0805 4757.8 1
149.0709 137550.9 37
149.096 61102.9 16
153.0696 14079.3 3
154.0776 9189.7 2
155.0856 11464.8 3
159.0802 28599.3 7
161.0961 57972.8 15
165.0066 34174.8 9
170.0725 59597.4 16
171.0803 72441.5 19
172.0517 4194.4 1
177.0909 311756.2 85
181.0645 6490.7 1
181.0883 3749.2 1
182.0724 4192.5 1
185.096 378598.2 103
186.0912 8271.7 2
188.0707 13167.5 3
195.0804 144655.6 39
196.0992 6642.9 1
197.0835 16722.4 4
198.0675 6781.6 1
198.0786 41614.6 11
202.0862 8098.5 2
202.1226 58148.8 15
207.0917 14426.1 3
208.0995 5803.5 1
211.0865 13999.7 3
212.1069 94155.4 25
213.0911 121967.3 33
213.1018 11838.8 3
215.0815 110673.5 30
216.0893 30203.4 8
224.0944 43642.1 11
225.0108 4009.9 1
229.0973 12266.8 3
230.1174 53615.5 14
239.1178 308231.1 84
240.1021 20151.4 5
242.1048 5498.5 1
257.1283 3653951.2 999
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