ACCESSION: MSBNK-LCSB-LU052605
RECORD_TITLE: Ancymidol; LC-ESI-QFT; MS2; CE: 75; 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 8034
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8033
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 7759527.96875
MS$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$SPLASH: splash10-001r-8900000000-066a6fe48e8ee3a51752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -1.12
53.0022 C3HO+ 1 53.0022 -0.2
53.0386 C4H5+ 1 53.0386 0
54.0338 C3H4N+ 1 54.0338 0.14
55.0178 C3H3O+ 1 55.0178 -0.79
56.0496 C3H6N+ 1 56.0495 1.73
57.0699 C4H9+ 1 57.0699 0.21
65.0386 C5H5+ 1 65.0386 0.92
67.0542 C5H7+ 1 67.0542 -0.47
68.0256 C4H4O+ 1 68.0257 -0.96
68.0494 C4H6N+ 1 68.0495 -1.37
69.0335 C4H5O+ 1 69.0335 -0.54
71.0855 C5H11+ 1 71.0855 -0.47
77.0385 C6H5+ 1 77.0386 -1.42
78.0464 C6H6+ 1 78.0464 -0.46
79.0542 C6H7+ 1 79.0542 -0.21
80.0369 C4H4N2+ 1 80.0369 0.21
80.0494 C5H6N+ 1 80.0495 -0.97
81.0447 C4H5N2+ 1 81.0447 -0.1
85.1012 C6H13+ 1 85.1012 0.81
91.0542 C7H7+ 1 91.0542 0.1
92.0256 C6H4O+ 1 92.0257 -0.28
93.0572 C6H7N+ 1 93.0573 -0.73
93.0699 C7H9+ 1 93.0699 0.71
94.0413 C6H6O+ 1 94.0413 -0.07
94.0651 C6H8N+ 1 94.0651 -0.22
95.0491 C6H7O+ 1 95.0491 -0.06
102.0464 C8H6+ 1 102.0464 -0.12
103.0543 C8H7+ 1 103.0542 0.36
104.0494 C7H6N+ 1 104.0495 -0.68
105.0447 C6H5N2+ 1 105.0447 0.12
105.0699 C8H9+ 1 105.0699 -0.08
106.0412 C7H6O+ 1 106.0413 -0.97
107.0492 C7H7O+ 1 107.0491 0.43
107.0602 C6H7N2+ 1 107.0604 -1.31
108.0569 C7H8O+ 1 108.057 -0.81
109.0648 C7H9O+ 1 109.0648 0.35
112.0264 C4H4N2O2+ 1 112.0267 -2.69
115.0542 C9H7+ 1 115.0542 -0.21
116.062 C9H8+ 1 116.0621 -0.7
117.07 C9H9+ 1 117.0699 0.64
118.0416 C8H6O+ 1 118.0413 2.29
119.0489 C8H7O+ 1 119.0491 -1.66
119.0603 C7H7N2+ 1 119.0604 -0.66
120.057 C8H8O+ 1 120.057 0.48
121.0648 C8H9O+ 1 121.0648 0.01
122.0602 C7H8NO+ 1 122.06 0.94
125.0597 C7H9O2+ 1 125.0597 0.08
127.0542 C10H7+ 1 127.0542 -0.2
128.062 C10H8+ 1 128.0621 -0.41
129.0699 C10H9+ 1 129.0699 -0.15
130.0412 C9H6O+ 1 130.0413 -0.65
130.065 C9H8N+ 1 130.0651 -0.93
131.0491 C9H7O+ 1 131.0491 -0.39
131.0604 C8H7N2+ 1 131.0604 0.17
133.0647 C9H9O+ 1 133.0648 -0.34
134.0722 C9H10O+ 1 134.0726 -3.27
135.044 C8H7O2+ 1 135.0441 -0.11
135.055 C7H7N2O+ 1 135.0553 -2.28
136.0758 C8H10NO+ 1 136.0757 0.65
137.0118 C9HN2+ 1 137.0134 -11.86
140.0622 C11H8+ 1 140.0621 0.72
141.0699 C11H9+ 1 141.0699 -0.13
142.0777 C11H10+ 1 142.0777 0.1
143.0731 C10H9N+ 1 143.073 0.99
144.057 C10H8O+ 1 144.057 0.09
144.0805 C10H10N+ 1 144.0808 -1.75
145.0521 C9H7NO+ 1 145.0522 -0.81
145.0648 C10H9O+ 1 145.0648 0.11
146.0602 C9H8NO+ 1 146.06 0.77
146.0726 C10H10O+ 1 146.0726 -0.08
147.0804 C10H11O+ 1 147.0804 -0.47
149.071 C8H9N2O+ 1 149.0709 0.12
149.0962 C10H13O+ 1 149.0961 0.49
151.0278 C10H3N2+ 1 151.0291 -8.5
152.062 C12H8+ 1 152.0621 -0.13
153.0699 C12H9+ 1 153.0699 0.19
154.066 C11H8N+ 1 154.0651 5.48
154.0776 C12H10+ 1 154.0777 -0.48
155.0222 C9H3N2O+ 1 155.024 -11.78
155.0493 C11H7O+ 1 155.0491 1.17
155.0602 C10H7N2+ 1 155.0604 -0.91
155.0854 C12H11+ 1 155.0855 -0.85
156.0569 C11H8O+ 1 156.057 -0.48
156.0681 C10H8N2+ 1 156.0682 -0.89
157.0652 C11H9O+ 1 157.0648 2.85
157.0764 C10H9N2+ 1 157.076 2.35
158.0601 C10H8NO+ 1 158.06 0.55
158.0727 C11H10O+ 1 158.0726 0.63
159.0681 C10H9NO+ 1 159.0679 1.24
159.0803 C11H11O+ 1 159.0804 -0.6
160.0514 C10H8O2+ 1 160.0519 -2.81
160.0756 C10H10NO+ 1 160.0757 -0.27
161.0959 C11H13O+ 1 161.0961 -1.5
165.0699 C13H9+ 1 165.0699 0.21
167.073 C12H9N+ 1 167.073 0.17
168.0568 C12H8O+ 1 168.057 -1.14
168.0684 C11H8N2+ 1 168.0682 1.02
168.0807 C12H10N+ 1 168.0808 -0.26
169.0648 C12H9O+ 1 169.0648 0.15
169.0756 C11H9N2+ 1 169.076 -2.3
169.0885 C12H11N+ 1 169.0886 -0.7
170.0726 C12H10O+ 1 170.0726 -0.01
171.0804 C12H11O+ 1 171.0804 0
172.0515 C11H8O2+ 1 172.0519 -2.15
172.0756 C11H10NO+ 1 172.0757 -0.32
173.0468 C10H7NO2+ 1 173.0471 -1.93
173.0708 C10H9N2O+ 1 173.0709 -0.99
173.0835 C11H11NO+ 1 173.0835 -0.12
177.0913 C11H13O2+ 1 177.091 1.7
179.0604 C12H7N2+ 1 179.0604 0.02
180.0569 C13H8O+ 1 180.057 -0.46
180.0807 C13H10N+ 1 180.0808 -0.49
181.065 C13H9O+ 1 181.0648 0.91
181.076 C12H9N2+ 1 181.076 -0.29
181.0883 C13H11N+ 1 181.0886 -1.48
182.0602 C12H8NO+ 1 182.06 0.77
183.0549 C11H7N2O+ 1 183.0553 -1.87
183.0804 C13H11O+ 1 183.0804 -0.07
184.0882 C13H12O+ 1 184.0883 -0.63
185.071 C11H9N2O+ 1 185.0709 0.41
185.096 C13H13O+ 1 185.0961 -0.61
186.0912 C12H12NO+ 1 186.0913 -0.57
188.0709 C11H10NO2+ 1 188.0706 1.55
193.0756 C13H9N2+ 1 193.076 -2.34
195.0805 C14H11O+ 1 195.0804 0.25
195.0917 C13H11N2+ 1 195.0917 0
196.0636 C12H8N2O+ 1 196.0631 2.33
196.0757 C13H10NO+ 1 196.0757 -0.1
196.0998 C13H12N2+ 1 196.0995 1.74
197.0714 C12H9N2O+ 1 197.0709 2.57
197.0835 C13H11NO+ 1 197.0835 -0.31
198.0786 C12H10N2O+ 1 198.0788 -0.73
201.0657 C11H9N2O2+ 1 201.0659 -0.6
207.092 C14H11N2+ 1 207.0917 1.69
209.0709 C13H9N2O+ 1 209.0709 -0.06
215.081 C12H11N2O2+ 1 215.0815 -2.33
223.0864 C14H11N2O+ 1 223.0866 -0.65
224.0939 C14H12N2O+ 1 224.0944 -2.18
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
52.0181 11804.8 4
53.0022 8545.4 3
53.0386 63502.1 25
54.0338 393533.9 155
55.0178 13285.4 5
56.0496 5004 1
57.0699 4188.7 1
65.0386 5602.7 2
67.0542 34132 13
68.0256 3819.7 1
68.0494 4639.6 1
69.0335 195188.8 77
71.0855 6736.7 2
77.0385 21165.1 8
78.0464 4088.8 1
79.0542 73385.1 28
80.0369 3943.7 1
80.0494 12049 4
81.0447 2531346 999
85.1012 3505.3 1
91.0542 64204.2 25
92.0256 65275.6 25
93.0572 2842.7 1
93.0699 7881.8 3
94.0413 13200.3 5
94.0651 34225.1 13
95.0491 264086.5 104
102.0464 3640.5 1
103.0543 5673.8 2
104.0494 5101.2 2
105.0447 77220.2 30
105.0699 13348.1 5
106.0412 3601.3 1
107.0492 29762.2 11
107.0602 5525 2
108.0569 3651 1
109.0648 20524.5 8
112.0264 3380.3 1
115.0542 39587.3 15
116.062 18375.3 7
117.07 8038.6 3
118.0416 3077.8 1
119.0489 4515.2 1
119.0603 7237 2
120.057 2741.2 1
121.0648 314778.2 124
122.0602 6848.4 2
125.0597 162167.4 63
127.0542 6215.9 2
128.062 38474.4 15
129.0699 33801 13
130.0412 7408.2 2
130.065 5322.9 2
131.0491 13978.1 5
131.0604 10951.6 4
133.0647 15452.4 6
134.0722 2926.4 1
135.044 1685009.2 664
135.055 131753.3 51
136.0758 3110.4 1
137.0118 25635.5 10
140.0622 2801.2 1
141.0699 84766.4 33
142.0777 82218.4 32
143.0731 3692.7 1
144.057 55566.9 21
144.0805 3391.3 1
145.0521 6171.1 2
145.0648 51080.1 20
146.0602 5231 2
146.0726 20230.4 7
147.0804 6634 2
149.071 8298.6 3
149.0962 20977.3 8
151.0278 2984.6 1
152.062 197148.6 77
153.0699 120565.6 47
154.066 16801.6 6
154.0776 61418 24
155.0222 13207 5
155.0493 19265.6 7
155.0602 51025.7 20
155.0854 9205.1 3
156.0569 6380.1 2
156.0681 3569.7 1
157.0652 3485.3 1
157.0764 3909 1
158.0601 11701.4 4
158.0727 8727.9 3
159.0681 5289.9 2
159.0803 15787 6
160.0514 4033.4 1
160.0756 11124.5 4
161.0959 12720.1 5
165.0699 14282.8 5
167.073 6303.7 2
168.0568 5454.8 2
168.0684 26211 10
168.0807 39585.2 15
169.0648 97653.9 38
169.0756 6116.5 2
169.0885 24651.5 9
170.0726 99728.3 39
171.0804 12927.6 5
172.0515 5585.8 2
172.0756 6418.5 2
173.0468 4157 1
173.0708 8738.6 3
173.0835 5667.1 2
177.0913 5572.4 2
179.0604 4608.8 1
180.0569 19926.9 7
180.0807 16946.6 6
181.065 6514.9 2
181.076 27783.1 10
181.0883 3416.2 1
182.0602 7132.6 2
183.0549 13881.8 5
183.0804 4168.2 1
184.0882 3517.8 1
185.071 6968.3 2
185.096 7852.6 3
186.0912 4656.6 1
188.0709 11452.3 4
193.0756 3705.4 1
195.0805 8548.2 3
195.0917 32741.8 12
196.0636 3275.4 1
196.0757 7985.4 3
196.0998 11471 4
197.0714 4000.4 1
197.0835 13233.1 5
198.0786 5576.1 2
201.0657 7333.5 2
207.092 16263.4 6
209.0709 13338.6 5
215.081 12651.5 4
223.0864 7094.8 2
224.0939 2988.3 1
//
