ACCESSION: MSBNK-Eawag-EQ330705
RECORD_TITLE: Dropropizine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3307
CH$NAME: Dropropizine
CH$NAME: 3-(4-phenylpiperazin-1-yl)propane-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H20N2O2
CH$EXACT_MASS: 236.15248
CH$SMILES: C1CN(CCN1CC(CO)O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
CH$LINK: CAS
17692-31-8
CH$LINK: KEGG
D07393
CH$LINK: PUBCHEM
CID:3169
CH$LINK: INCHIKEY
PTVWPYVOOKLBCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3057
CH$LINK: COMPTOX
DTXSID0045624
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 237.1598
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-3900000000-d3678a7632c1f934e818
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.32
53.0387 C4H5+ 1 53.0386 1.95
54.0339 C3H4N+ 1 54.0338 1.19
56.0495 C3H6N+ 1 56.0495 0.97
57.0335 C3H5O+ 1 57.0335 0.15
57.0573 C3H7N+ 1 57.0573 -0.01
58.0652 C3H8N+ 1 58.0651 0.42
65.0386 C5H5+ 1 65.0386 -0.25
67.0417 C4H5N+ 1 67.0417 0.59
67.0542 C5H7+ 1 67.0542 -0.99
68.0495 C4H6N+ 1 68.0495 -0.23
70.0651 C4H8N+ 1 70.0651 -0.51
71.0492 C4H7O+ 1 71.0491 0.26
72.0807 C4H10N+ 1 72.0808 -0.77
74.06 C3H8NO+ 1 74.06 -0.54
75.044 C3H7O2+ 1 75.0441 -0.88
77.0385 C6H5+ 1 77.0386 -1.51
78.0463 C6H6+ 1 78.0464 -0.79
79.0542 C6H7+ 1 79.0542 -0.21
80.0495 C5H6N+ 1 80.0495 -0.07
81.0571 C5H7N+ 1 81.0573 -2.35
82.0651 C5H8N+ 1 82.0651 -0.8
83.0603 C4H7N2+ 1 83.0604 -0.54
84.0807 C5H10N+ 1 84.0808 -0.31
86.0601 C4H8NO+ 1 86.06 0.46
88.0756 C4H10NO+ 1 88.0757 -0.69
91.0542 C7H7+ 1 91.0542 -0.51
92.0495 C6H6N+ 1 92.0495 0.7
93.0573 C6H7N+ 1 93.0573 -0.33
93.0698 C7H9+ 1 93.0699 -0.72
94.0651 C6H8N+ 1 94.0651 -0.27
95.0491 C6H7O+ 1 95.0491 -0.43
96.0807 C6H10N+ 1 96.0808 -0.37
97.076 C5H9N2+ 1 97.076 -0.15
100.0757 C5H10NO+ 1 100.0757 -0.1
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.25
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0573 C7H7N+ 1 105.0573 -0.01
105.0698 C8H9+ 1 105.0699 -0.73
106.0651 C7H8N+ 1 106.0651 -0.24
114.0912 C6H12NO+ 1 114.0913 -1.32
115.0543 C9H7+ 1 115.0542 1.07
116.0492 C8H6N+ 1 116.0495 -2.46
116.0617 C9H8+ 1 116.0621 -3.12
117.0572 C8H7N+ 1 117.0573 -1.03
117.0698 C9H9+ 1 117.0699 -0.74
118.065 C8H8N+ 1 118.0651 -0.73
118.0862 C5H12NO2+ 1 118.0863 -0.8
119.0729 C8H9N+ 1 119.073 -0.26
120.0807 C8H10N+ 1 120.0808 -0.46
130.065 C9H8N+ 1 130.0651 -0.74
130.0862 C6H12NO2+ 1 130.0863 -0.12
131.0606 C8H7N2+ 1 131.0604 1.57
131.073 C9H9N+ 1 131.073 0.15
132.0807 C9H10N+ 1 132.0808 -0.35
133.0759 C8H9N2+ 1 133.076 -0.86
133.0885 C9H11N+ 1 133.0886 -0.98
134.0964 C9H12N+ 1 134.0964 0.11
143.0731 C10H9N+ 1 143.073 1.39
144.0807 C10H10N+ 1 144.0808 -0.32
145.076 C9H9N2+ 1 145.076 0.04
146.0965 C10H12N+ 1 146.0964 0.3
147.0918 C9H11N2+ 1 147.0917 0.99
158.0969 C11H12N+ 1 158.0964 3.32
159.0917 C10H11N2+ 1 159.0917 0.1
160.0995 C10H12N2+ 1 160.0995 -0.25
161.1074 C10H13N2+ 1 161.1073 0.34
162.115 C10H14N2+ 1 162.1151 -0.92
163.123 C10H15N2+ 1 163.123 0.03
173.1074 C11H13N2+ 1 173.1073 0.2
174.115 C11H14N2+ 1 174.1151 -0.75
175.1228 C11H15N2+ 1 175.123 -1.06
186.115 C12H14N2+ 1 186.1151 -0.81
188.1307 C12H16N2+ 1 188.1308 -0.64
189.1387 C12H17N2+ 1 189.1386 0.19
201.1384 C13H17N2+ 1 201.1386 -1.37
219.1498 C13H19N2O+ 1 219.1492 2.83
237.1599 C13H21N2O2+ 1 237.1598 0.45
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
51.0229 138328.4 1
53.0387 138289 1
54.0339 119436 1
56.0495 5323745.5 69
57.0335 1316633.1 17
57.0573 155589.2 2
58.0652 2327328.8 30
65.0386 299763.7 3
67.0417 215662.5 2
67.0542 135618 1
68.0495 2078854.5 27
70.0651 37109064 484
71.0492 123702.5 1
72.0807 2366928 30
74.06 3479248.5 45
75.044 603328.3 7
77.0385 2393468.8 31
78.0463 303241 3
79.0542 1506761.4 19
80.0495 706413.8 9
81.0571 128908.5 1
82.0651 3433540.2 44
83.0603 186669.1 2
84.0807 10634465 138
86.0601 177932.7 2
88.0756 701820.3 9
91.0542 4651600 60
92.0495 1509342.1 19
93.0573 2664024 34
93.0698 2551491.5 33
94.0651 2036181.9 26
95.0491 6241009.5 81
96.0807 1234201.6 16
97.076 185023.6 2
100.0757 8404649 109
103.0542 6488214.5 84
104.0494 33365960 435
105.0447 2305665.2 30
105.0573 915467.7 11
105.0698 511576.8 6
106.0651 5780562 75
114.0912 466924.9 6
115.0543 158836.6 2
116.0492 166076.3 2
116.0617 183872.5 2
117.0572 2861957 37
117.0698 225272.7 2
118.065 19872566 259
118.0862 12967375 169
119.0729 2766079.8 36
120.0807 76587288 999
130.065 1747609.8 22
130.0862 526426.6 6
131.0606 961556.2 12
131.073 2053994.1 26
132.0807 32083954 418
133.0759 205493.3 2
133.0885 208206.6 2
134.0964 1481215.8 19
143.0731 260403 3
144.0807 2810499.5 36
145.076 4753466 62
146.0965 2342165.8 30
147.0918 778407.6 10
158.0969 133123.6 1
159.0917 5998747 78
160.0995 37488072 488
161.1074 498945.8 6
162.115 204763.6 2
163.123 1667358.4 21
173.1074 1705892.1 22
174.115 1540862.1 20
175.1228 2298260.2 29
186.115 1346825 17
188.1307 481449.9 6
189.1387 514501.9 6
201.1384 548117.2 7
219.1498 186146.2 2
237.1599 1721282.1 22
//