ACCESSION: MSBNK-LCSB-LU052604
RECORD_TITLE: Ancymidol; LC-ESI-QFT; MS2; CE: 60; 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 8044
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8040
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 7237229.46875
MS$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$SPLASH: splash10-001r-7900000000-58bcc4e4d3a197ad4738
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.93
53.0022 C3HO+ 1 53.0022 -0.13
53.0386 C4H5+ 1 53.0386 0.72
54.0339 C3H4N+ 1 54.0338 0.49
55.0179 C3H3O+ 1 55.0178 0.39
57.0699 C4H9+ 1 57.0699 0.87
63.0229 C5H3+ 1 63.0229 -0.19
65.0385 C5H5+ 1 65.0386 -1.08
67.0543 C5H7+ 1 67.0542 0.44
68.0495 C4H6N+ 1 68.0495 0.2
69.0335 C4H5O+ 1 69.0335 -0.43
71.0855 C5H11+ 1 71.0855 -0.37
74.0965 C4H12N+ 1 74.0964 0.52
77.0386 C6H5+ 1 77.0386 -0.33
79.0542 C6H7+ 1 79.0542 0.28
80.0371 C4H4N2+ 1 80.0369 2.11
80.0495 C5H6N+ 1 80.0495 -0.12
81.0447 C4H5N2+ 1 81.0447 0.18
85.101 C6H13+ 1 85.1012 -1.52
91.0542 C7H7+ 1 91.0542 0.1
92.0257 C6H4O+ 1 92.0257 -0.04
93.0699 C7H9+ 1 93.0699 0.06
94.0414 C6H6O+ 1 94.0413 1.31
94.0652 C6H8N+ 1 94.0651 0.76
95.0492 C6H7O+ 1 95.0491 0.34
103.0543 C8H7+ 1 103.0542 0.81
104.0496 C7H6N+ 1 104.0495 1.23
105.0336 C7H5O+ 1 105.0335 0.87
105.0447 C6H5N2+ 1 105.0447 -0.32
105.0698 C8H9+ 1 105.0699 -0.37
107.0491 C7H7O+ 1 107.0491 -0.78
107.0604 C6H7N2+ 1 107.0604 0.26
109.065 C7H9O+ 1 109.0648 1.89
115.0541 C9H7+ 1 115.0542 -0.88
116.062 C9H8+ 1 116.0621 -0.31
117.0698 C9H9+ 1 117.0699 -0.66
119.0491 C8H7O+ 1 119.0491 -0.06
119.0603 C7H7N2+ 1 119.0604 -0.98
121.0648 C8H9O+ 1 121.0648 0.2
122.06 C7H8NO+ 1 122.06 0
125.0597 C7H9O2+ 1 125.0597 0.33
128.062 C10H8+ 1 128.0621 -0.41
129.0698 C10H9+ 1 129.0699 -0.27
130.0414 C9H6O+ 1 130.0413 0.41
131.0493 C9H7O+ 1 131.0491 1.36
131.0605 C8H7N2+ 1 131.0604 0.99
133.0648 C9H9O+ 1 133.0648 0.24
135.0441 C8H7O2+ 1 135.0441 0
136.0753 C8H10NO+ 1 136.0757 -2.71
137.0118 C9HN2+ 1 137.0134 -11.97
141.0699 C11H9+ 1 141.0699 -0.13
142.0778 C11H10+ 1 142.0777 0.75
144.057 C10H8O+ 1 144.057 0.2
145.0649 C10H9O+ 1 145.0648 0.85
146.0603 C9H8NO+ 1 146.06 1.51
146.0728 C10H10O+ 1 146.0726 1.07
147.0803 C10H11O+ 1 147.0804 -0.99
149.071 C8H9N2O+ 1 149.0709 0.22
149.0961 C10H13O+ 1 149.0961 0.18
151.0274 C10H3N2+ 1 151.0291 -11.03
152.0621 C12H8+ 1 152.0621 0.17
153.0699 C12H9+ 1 153.0699 0.19
154.0653 C11H8N+ 1 154.0651 1.32
154.0777 C12H10+ 1 154.0777 -0.09
155.0225 C9H3N2O+ 1 155.024 -9.32
155.0491 C11H7O+ 1 155.0491 -0.21
155.0603 C10H7N2+ 1 155.0604 -0.32
155.0855 C12H11+ 1 155.0855 0.13
156.0571 C11H8O+ 1 156.057 0.99
157.0649 C11H9O+ 1 157.0648 0.91
158.0602 C10H8NO+ 1 158.06 1.23
158.0728 C11H10O+ 1 158.0726 1.02
159.0682 C10H9NO+ 1 159.0679 2.01
159.0806 C11H11O+ 1 159.0804 1.23
160.052 C10H8O2+ 1 160.0519 0.91
160.0757 C10H10NO+ 1 160.0757 0.02
161.096 C11H13O+ 1 161.0961 -0.36
165.0066 C10HN2O+ 1 165.0083 -10.61
165.0699 C13H9+ 1 165.0699 -0.16
167.0728 C12H9N+ 1 167.073 -1.01
168.0684 C11H8N2+ 1 168.0682 1.02
168.0806 C12H10N+ 1 168.0808 -0.81
169.0649 C12H9O+ 1 169.0648 0.42
169.0757 C11H9N2+ 1 169.076 -1.94
169.0886 C12H11N+ 1 169.0886 0.03
170.0726 C12H10O+ 1 170.0726 -0.01
171.0804 C12H11O+ 1 171.0804 -0.08
172.0521 C11H8O2+ 1 172.0519 1.49
172.0757 C11H10NO+ 1 172.0757 0.04
173.0469 C10H7NO2+ 1 173.0471 -1.4
173.071 C10H9N2O+ 1 173.0709 0.07
173.0836 C11H11NO+ 1 173.0835 0.76
177.091 C11H13O2+ 1 177.091 0.23
180.0571 C13H8O+ 1 180.057 0.73
180.0807 C13H10N+ 1 180.0808 -0.49
181.065 C13H9O+ 1 181.0648 1.16
181.0759 C12H9N2+ 1 181.076 -0.62
181.0887 C13H11N+ 1 181.0886 0.46
182.0597 C12H8NO+ 1 182.06 -2.08
182.0729 C13H10O+ 1 182.0726 1.59
183.0554 C11H7N2O+ 1 183.0553 0.71
183.0807 C13H11O+ 1 183.0804 1.35
184.0888 C13H12O+ 1 184.0883 2.77
185.0711 C11H9N2O+ 1 185.0709 0.74
185.0961 C13H13O+ 1 185.0961 0.22
186.0916 C12H12NO+ 1 186.0913 1.24
187.0865 C11H11N2O+ 1 187.0866 -0.69
187.099 C12H13NO+ 1 187.0992 -1.04
188.0708 C11H10NO2+ 1 188.0706 0.9
195.0804 C14H11O+ 1 195.0804 -0.14
195.0916 C13H11N2+ 1 195.0917 -0.62
196.0755 C13H10NO+ 1 196.0757 -0.88
196.0995 C13H12N2+ 1 196.0995 0.18
197.0723 C12H9N2O+ 1 197.0709 6.91
197.0835 C13H11NO+ 1 197.0835 0
198.0681 C13H10O2+ 1 198.0675 3.06
198.0788 C12H10N2O+ 1 198.0788 0.12
200.1073 C13H14NO+ 1 200.107 1.75
201.0657 C11H9N2O2+ 1 201.0659 -0.9
202.0858 C12H12NO2+ 1 202.0863 -2.32
202.1225 C13H16NO+ 1 202.1226 -0.93
207.0919 C14H11N2+ 1 207.0917 1.25
209.0707 C13H9N2O+ 1 209.0709 -1.22
211.0868 C13H11N2O+ 1 211.0866 1.16
212.1072 C14H14NO+ 1 212.107 1.02
213.1026 C13H13N2O+ 1 213.1022 1.49
215.0813 C12H11N2O2+ 1 215.0815 -0.77
216.0894 C12H12N2O2+ 1 216.0893 0.25
223.0866 C14H11N2O+ 1 223.0866 0.04
224.0943 C14H12N2O+ 1 224.0944 -0.48
239.1178 C15H15N2O+ 1 239.1179 -0.28
257.1289 C15H17N2O2+ 1 257.1285 1.64
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
52.0182 7119.2 2
53.0022 4215.2 1
53.0386 24324.4 8
54.0339 190135 66
55.0179 13756.7 4
57.0699 3156.5 1
63.0229 3698 1
65.0385 2940.6 1
67.0543 26083.6 9
68.0495 3213.4 1
69.0335 176044 61
71.0855 10283.1 3
74.0965 3348.7 1
77.0386 9973 3
79.0542 52445.9 18
80.0371 3064.9 1
80.0495 9732.8 3
81.0447 2864020.2 999
85.101 3852.4 1
91.0542 31301 10
92.0257 14847.3 5
93.0699 6705.6 2
94.0414 7088.1 2
94.0652 40893.6 14
95.0492 148132.2 51
103.0543 4182.4 1
104.0496 8400.1 2
105.0336 4294.9 1
105.0447 23107.3 8
105.0698 8421.9 2
107.0491 18710 6
107.0604 7429.8 2
109.065 15277.8 5
115.0541 20734.2 7
116.062 4933.7 1
117.0698 5217.6 1
119.0491 7406 2
119.0603 3540.6 1
121.0648 305439.2 106
122.06 26594.7 9
125.0597 60612.2 21
128.062 22274.1 7
129.0698 36718.8 12
130.0414 2983.3 1
131.0493 4145.3 1
131.0605 15649.6 5
133.0648 13263.3 4
135.0441 2040809.9 711
136.0753 5993.3 2
137.0118 24714.2 8
141.0699 20932.8 7
142.0778 55934.6 19
144.057 44550.8 15
145.0649 49639.7 17
146.0603 3358.5 1
146.0728 13973.7 4
147.0803 8137.5 2
149.071 19569.1 6
149.0961 72914.7 25
151.0274 5515.3 1
152.0621 103172.8 35
153.0699 132672.8 46
154.0653 8232.9 2
154.0777 87235.3 30
155.0225 15538 5
155.0491 12382.5 4
155.0603 21083.6 7
155.0855 34005.2 11
156.0571 7029.7 2
157.0649 3931 1
158.0602 5222.5 1
158.0728 8434.2 2
159.0682 5096.6 1
159.0806 42080 14
160.052 4164.5 1
160.0757 12527.5 4
161.096 48632.2 16
165.0066 7170.7 2
165.0699 18764.5 6
167.0728 3682.5 1
168.0684 15201.7 5
168.0806 16205.2 5
169.0649 70393 24
169.0757 5337.3 1
169.0886 26264.4 9
170.0726 226768.1 79
171.0804 45658.3 15
172.0521 17368.7 6
172.0757 5034 1
173.0469 4120.3 1
173.071 4927.5 1
173.0836 6579.2 2
177.091 96379.5 33
180.0571 27772.6 9
180.0807 14036.6 4
181.065 8013.4 2
181.0759 24218.4 8
181.0887 8422.2 2
182.0597 6722.7 2
182.0729 5263.3 1
183.0554 22910 7
183.0807 5648.5 1
184.0888 6129.9 2
185.0711 9726.5 3
185.0961 74340.7 25
186.0916 10304 3
187.0865 4531.2 1
187.099 6569.3 2
188.0708 30355.3 10
195.0804 52199 18
195.0916 22686 7
196.0755 8867.2 3
196.0995 37463.9 13
197.0723 4165.2 1
197.0835 41608.3 14
198.0681 5118.8 1
198.0788 27163.5 9
200.1073 4205.7 1
201.0657 14501.1 5
202.0858 4637.1 1
202.1225 5569.4 1
207.0919 21137.3 7
209.0707 10568.4 3
211.0868 13159.1 4
212.1072 19041.7 6
213.1026 2879 1
215.0813 26144.5 9
216.0894 6903.3 2
223.0866 16939.1 5
224.0943 28013.8 9
239.1178 10000.7 3
257.1289 5813.4 2
//
