ACCESSION: MSBNK-Eawag-EQ330706
RECORD_TITLE: Dropropizine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0fk9-4900000000-be7f53592e57a3d05ca2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 3.57
53.0387 C4H5+ 1 53.0386 1.76
54.0338 C3H4N+ 1 54.0338 0.27
56.0495 C3H6N+ 1 56.0495 0.97
57.0335 C3H5O+ 1 57.0335 1.03
57.0573 C3H7N+ 1 57.0573 0.69
58.0651 C3H8N+ 1 58.0651 0.25
65.0386 C5H5+ 1 65.0386 -0.41
67.0417 C4H5N+ 1 67.0417 0.44
67.0543 C5H7+ 1 67.0542 0.5
68.0494 C4H6N+ 1 68.0495 -0.38
69.0448 C3H5N2+ 1 69.0447 1.24
70.0651 C4H8N+ 1 70.0651 -0.37
71.0491 C4H7O+ 1 71.0491 -0.58
72.0807 C4H10N+ 1 72.0808 -0.5
74.06 C3H8NO+ 1 74.06 -0.95
75.044 C3H7O2+ 1 75.0441 -0.74
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.46
80.0495 C5H6N+ 1 80.0495 -0.2
81.0335 C5H5O+ 1 81.0335 0.23
81.0573 C5H7N+ 1 81.0573 0.49
82.0651 C5H8N+ 1 82.0651 -0.68
83.0604 C4H7N2+ 1 83.0604 0.18
84.0807 C5H10N+ 1 84.0808 -0.43
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.5
93.0573 C6H7N+ 1 93.0573 -0.33
93.0698 C7H9+ 1 93.0699 -0.5
94.065 C6H8N+ 1 94.0651 -0.8
95.0491 C6H7O+ 1 95.0491 -0.43
96.0808 C6H10N+ 1 96.0808 0.36
97.076 C5H9N2+ 1 97.076 -0.15
100.0757 C5H10NO+ 1 100.0757 -0.1
103.0542 C8H7+ 1 103.0542 -0.16
104.0495 C7H6N+ 1 104.0495 -0.05
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0573 C7H7N+ 1 105.0573 -0.1
105.0698 C8H9+ 1 105.0699 -0.44
106.0651 C7H8N+ 1 106.0651 -0.43
110.06 C6H8NO+ 1 110.06 -0.09
115.0542 C9H7+ 1 115.0542 -0.14
116.0496 C8H6N+ 1 116.0495 0.9
116.0623 C9H8+ 1 116.0621 2.31
117.0572 C8H7N+ 1 117.0573 -0.52
117.0697 C9H9+ 1 117.0699 -1.34
118.065 C8H8N+ 1 118.0651 -0.64
118.0862 C5H12NO2+ 1 118.0863 -0.55
119.0729 C8H9N+ 1 119.073 -0.26
120.0807 C8H10N+ 1 120.0808 -0.38
130.0652 C9H8N+ 1 130.0651 0.73
131.0603 C8H7N2+ 1 131.0604 -0.34
131.0729 C9H9N+ 1 131.073 -0.01
132.0807 C9H10N+ 1 132.0808 -0.19
133.0759 C8H9N2+ 1 133.076 -1.31
133.0888 C9H11N+ 1 133.0886 1.27
134.0965 C9H12N+ 1 134.0964 0.85
143.0732 C10H9N+ 1 143.073 1.81
144.0684 C9H8N2+ 1 144.0682 1.53
144.0808 C10H10N+ 1 144.0808 0.03
145.076 C9H9N2+ 1 145.076 0.04
146.0965 C10H12N+ 1 146.0964 0.23
147.0913 C9H11N2+ 1 147.0917 -2.68
157.0763 C10H9N2+ 1 157.076 1.94
158.097 C11H12N+ 1 158.0964 3.63
159.0917 C10H11N2+ 1 159.0917 -0.03
160.0995 C10H12N2+ 1 160.0995 -0.19
171.0916 C11H11N2+ 1 171.0917 -0.44
173.1074 C11H13N2+ 1 173.1073 0.32
174.1152 C11H14N2+ 1 174.1151 0.12
185.1077 C12H13N2+ 1 185.1073 1.81
186.1152 C12H14N2+ 1 186.1151 0.48
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
50.0153 150058 2
53.0387 801514.9 12
54.0338 118502.7 1
56.0495 6864565 109
57.0335 1649929.2 26
57.0573 260568.2 4
58.0651 2458919.2 39
65.0386 1033052.8 16
67.0417 292421.5 4
67.0543 215646.4 3
68.0494 2681297 42
69.0448 128969.8 2
70.0651 26444968 420
71.0491 170039.7 2
72.0807 2273970.5 36
74.06 1688057.5 26
75.044 634746.1 10
77.0385 6451526.5 102
78.0464 1248441.6 19
79.0542 4207347.5 66
80.0495 1286777.6 20
81.0335 271320.7 4
81.0573 112476.6 1
82.0651 2466256.8 39
83.0604 167470.8 2
84.0807 4296894.5 68
91.0542 9846301 156
92.0494 3201255.5 50
93.0573 4994173 79
93.0698 3673421.8 58
94.065 2521492 40
95.0491 16024757 254
96.0808 716559.6 11
97.076 196002.2 3
100.0757 3640329.2 57
103.0542 11166941 177
104.0495 40079628 637
105.0447 6604648.5 105
105.0573 1659140 26
105.0698 1027289.1 16
106.0651 7343132 116
110.06 293916 4
115.0542 694658.1 11
116.0496 144235.5 2
116.0623 202105.2 3
117.0572 4975658 79
117.0697 484368.4 7
118.065 23226978 369
118.0862 2932045.2 46
119.0729 3687383.2 58
120.0807 62788820 999
130.0652 2837892.5 45
131.0603 2113523 33
131.0729 2185431.2 34
132.0807 15706253 249
133.0759 136933.7 2
133.0888 218113.5 3
134.0965 845118.8 13
143.0732 308896.4 4
144.0684 222931.3 3
144.0808 2531349.2 40
145.076 6495340.5 103
146.0965 908014.6 14
147.0913 472189.1 7
157.0763 177170.5 2
158.097 115592.7 1
159.0917 5573242 88
160.0995 17042588 271
171.0916 265208.9 4
173.1074 1356804.1 21
174.1152 520290 8
185.1077 137202.5 2
186.1152 895044.6 14
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