ACCESSION: MSBNK-LCSB-LU052606
RECORD_TITLE: Ancymidol; LC-ESI-QFT; MS2; CE: 90; 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 7994
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7992
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 8100884.875
MS$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$SPLASH: splash10-001i-9700000000-946dc2f952f4fc58171a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.9
52.0181 C3H2N+ 1 52.0182 -0.61
53.0022 C3HO+ 1 53.0022 -0.42
53.0386 C4H5+ 1 53.0386 0.36
54.0338 C3H4N+ 1 54.0338 0.14
55.0178 C3H3O+ 1 55.0178 -0.51
56.0495 C3H6N+ 1 56.0495 0.44
57.0699 C4H9+ 1 57.0699 0.47
63.0229 C5H3+ 1 63.0229 0.24
65.0385 C5H5+ 1 65.0386 -0.96
67.0542 C5H7+ 1 67.0542 -0.82
68.0256 C4H4O+ 1 68.0257 -0.84
68.0494 C4H6N+ 1 68.0495 -0.48
69.0334 C4H5O+ 1 69.0335 -0.76
71.0855 C5H11+ 1 71.0855 -0.37
74.0965 C4H12N+ 1 74.0964 0.52
77.0385 C6H5+ 1 77.0386 -1.03
78.0464 C6H6+ 1 78.0464 0.61
79.0542 C6H7+ 1 79.0542 -0.3
80.0369 C4H4N2+ 1 80.0369 -0.46
80.0494 C5H6N+ 1 80.0495 -0.78
81.0447 C4H5N2+ 1 81.0447 -0.19
91.0542 C7H7+ 1 91.0542 -0.07
92.0256 C6H4O+ 1 92.0257 -0.2
93.0573 C6H7N+ 1 93.0573 0.17
93.07 C7H9+ 1 93.0699 0.96
94.0413 C6H6O+ 1 94.0413 -0.15
94.0652 C6H8N+ 1 94.0651 1.24
95.0491 C6H7O+ 1 95.0491 -0.06
102.0465 C8H6+ 1 102.0464 1.16
103.0541 C8H7+ 1 103.0542 -0.75
104.0496 C7H6N+ 1 104.0495 1.52
105.0447 C6H5N2+ 1 105.0447 0.05
105.0698 C8H9+ 1 105.0699 -1.02
106.0413 C7H6O+ 1 106.0413 -0.11
107.0491 C7H7O+ 1 107.0491 -0.35
107.0605 C6H7N2+ 1 107.0604 1.61
108.0569 C7H8O+ 1 108.057 -0.53
109.0648 C7H9O+ 1 109.0648 -0.07
112.0269 C4H4N2O2+ 1 112.0267 1.46
115.0542 C9H7+ 1 115.0542 -0.35
116.0621 C9H8+ 1 116.0621 0.48
117.0572 C8H7N+ 1 117.0573 -0.44
117.0696 C9H9+ 1 117.0699 -2.36
118.0414 C8H6O+ 1 118.0413 0.55
119.049 C8H7O+ 1 119.0491 -1.41
119.0605 C7H7N2+ 1 119.0604 1.32
120.0571 C8H8O+ 1 120.057 1.12
121.0648 C8H9O+ 1 121.0648 -0.31
125.0597 C7H9O2+ 1 125.0597 -0.1
127.054 C10H7+ 1 127.0542 -1.94
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.5
130.0416 C9H6O+ 1 130.0413 1.93
130.0649 C9H8N+ 1 130.0651 -1.51
131.049 C9H7O+ 1 131.0491 -0.97
131.0604 C8H7N2+ 1 131.0604 0.41
133.0648 C9H9O+ 1 133.0648 0.35
134.0728 C9H10O+ 1 134.0726 1.39
135.044 C8H7O2+ 1 135.0441 -0.11
135.0548 C7H7N2O+ 1 135.0553 -3.3
137.0116 C9HN2+ 1 137.0134 -13.09
140.0625 C11H8+ 1 140.0621 3.12
141.0698 C11H9+ 1 141.0699 -0.35
142.0777 C11H10+ 1 142.0777 -0.22
143.0728 C10H9N+ 1 143.073 -0.92
144.0569 C10H8O+ 1 144.057 -0.33
144.0809 C10H10N+ 1 144.0808 0.69
145.0523 C9H7NO+ 1 145.0522 0.76
145.0648 C10H9O+ 1 145.0648 0.32
146.0601 C9H8NO+ 1 146.06 0.57
146.0727 C10H10O+ 1 146.0726 0.76
149.0959 C10H13O+ 1 149.0961 -1.35
152.062 C12H8+ 1 152.0621 -0.33
153.0698 C12H9+ 1 153.0699 -0.31
154.0652 C11H8N+ 1 154.0651 0.63
154.0775 C12H10+ 1 154.0777 -1.57
155.0223 C9H3N2O+ 1 155.024 -10.6
155.0495 C11H7O+ 1 155.0491 2.16
155.0603 C10H7N2+ 1 155.0604 -0.72
155.0851 C12H11+ 1 155.0855 -2.72
156.0575 C11H8O+ 1 156.057 3.43
156.0683 C10H8N2+ 1 156.0682 0.38
157.065 C11H9O+ 1 157.0648 1.3
157.0759 C10H9N2+ 1 157.076 -0.67
158.0603 C10H8NO+ 1 158.06 1.42
158.0725 C11H10O+ 1 158.0726 -0.72
159.0682 C10H9NO+ 1 159.0679 2.01
159.0807 C11H11O+ 1 159.0804 1.42
160.0523 C10H8O2+ 1 160.0519 2.34
160.0757 C10H10NO+ 1 160.0757 0.21
165.07 C13H9+ 1 165.0699 0.86
167.0731 C12H9N+ 1 167.073 1
168.0572 C12H8O+ 1 168.057 1.13
168.0683 C11H8N2+ 1 168.0682 0.39
168.0807 C12H10N+ 1 168.0808 -0.35
169.0647 C12H9O+ 1 169.0648 -0.3
169.0758 C11H9N2+ 1 169.076 -1.4
169.0886 C12H11N+ 1 169.0886 -0.15
170.0725 C12H10O+ 1 170.0726 -0.73
171.0804 C12H11O+ 1 171.0804 -0.35
172.0634 C10H8N2O+ 1 172.0631 1.56
172.076 C11H10NO+ 1 172.0757 1.63
173.0711 C10H9N2O+ 1 173.0709 1.13
179.0604 C12H7N2+ 1 179.0604 0.36
180.057 C13H8O+ 1 180.057 0.22
180.0807 C13H10N+ 1 180.0808 -0.58
181.0656 C13H9O+ 1 181.0648 4.28
181.076 C12H9N2+ 1 181.076 -0.03
182.0605 C12H8NO+ 1 182.06 2.28
183.0551 C11H7N2O+ 1 183.0553 -0.87
188.0708 C11H10NO2+ 1 188.0706 1.07
193.0759 C13H9N2+ 1 193.076 -0.44
195.0917 C13H11N2+ 1 195.0917 0
196.0756 C13H10NO+ 1 196.0757 -0.33
196.0989 C13H12N2+ 1 196.0995 -3.16
197.0835 C13H11NO+ 1 197.0835 -0.15
207.0919 C14H11N2+ 1 207.0917 1.32
209.0709 C13H9N2O+ 1 209.0709 -0.35
215.0811 C12H11N2O2+ 1 215.0815 -1.77
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
51.023 3347.9 1
52.0181 13448.2 6
53.0022 18845.8 9
53.0386 143640.9 70
54.0338 591897.2 289
55.0178 20065.8 9
56.0495 4131.8 2
57.0699 4659 2
63.0229 4941.8 2
65.0385 13959 6
67.0542 35959.4 17
68.0256 5918.7 2
68.0494 7489.7 3
69.0334 174881 85
71.0855 5593.7 2
74.0965 3507.9 1
77.0385 36555.6 17
78.0464 12459.1 6
79.0542 94394.1 46
80.0369 4496.1 2
80.0494 11270.3 5
81.0447 2040472.6 999
91.0542 112535.7 55
92.0256 206523.4 101
93.0573 3082.9 1
93.07 7120 3
94.0413 23725.8 11
94.0652 14629.1 7
95.0491 432912.9 211
102.0465 8896 4
103.0541 19623.3 9
104.0496 4801.8 2
105.0447 169282.3 82
105.0698 14169.4 6
106.0413 5749.8 2
107.0491 32762.7 16
107.0605 2854.3 1
108.0569 4166.3 2
109.0648 17924.4 8
112.0269 3034.6 1
115.0542 72579.2 35
116.0621 40401.7 19
117.0572 2676 1
117.0696 5789.3 2
118.0414 6264.5 3
119.049 4397.8 2
119.0605 6664.8 3
120.0571 3182.9 1
121.0648 257455.1 126
125.0597 209931.5 102
127.054 14276.5 6
128.062 64731.4 31
129.0698 20038.6 9
130.0416 8669.5 4
130.0649 12266.4 6
131.049 19801 9
131.0604 7746.6 3
133.0648 11247.7 5
134.0728 6439.5 3
135.044 988119.6 483
135.0548 168438.6 82
137.0116 17247.3 8
140.0625 2757.1 1
141.0698 177142.5 86
142.0777 55678.1 27
143.0728 10509.5 5
144.0569 49523.2 24
144.0809 4331.1 2
145.0523 7499.3 3
145.0648 47230.2 23
146.0601 7826.2 3
146.0727 9865.2 4
149.0959 3088.2 1
152.062 239994.6 117
153.0698 101597.5 49
154.0652 37258.6 18
154.0775 21590.2 10
155.0223 10008.5 4
155.0495 20276.4 9
155.0603 75287 36
155.0851 4141.6 2
156.0575 2872.1 1
156.0683 3673.4 1
157.065 3378.5 1
157.0759 2751.3 1
158.0603 10193.9 4
158.0725 4861 2
159.0682 3930.4 1
159.0807 5299.7 2
160.0523 3318.8 1
160.0757 5296.5 2
165.07 15918.6 7
167.0731 7446 3
168.0572 3842.5 1
168.0683 23196.5 11
168.0807 41163.3 20
169.0647 95485.1 46
169.0758 6197.8 3
169.0886 11712.4 5
170.0725 29102.9 14
171.0804 4658.7 2
172.0634 2510.3 1
172.076 7038.1 3
173.0711 6712.3 3
179.0604 4831.5 2
180.057 5391.4 2
180.0807 19431.6 9
181.0656 5345.9 2
181.076 19798.2 9
182.0605 6321.4 3
183.0551 4641.2 2
188.0708 5676.4 2
193.0759 3409.2 1
195.0917 29027.2 14
196.0756 8536 4
196.0989 3121.2 1
197.0835 4816 2
207.0919 7551.9 3
209.0709 4812.2 2
215.0811 3821.1 1
//
