ACCESSION: MSBNK-Eawag-EQ01153907
RECORD_TITLE: 2-Hydroxynevirapine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11539
CH$NAME: 2-Hydroxynevirapine
CH$NAME: 2-Hydroxy Nevirapine
CH$NAME: 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene-5,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N4O2
CH$EXACT_MASS: 282.1116757
CH$SMILES: CC1=CC(=O)NC2=C1NC(=O)C3=C(N2C4CC4)N=CC=C3
CH$IUPAC: InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)
CH$LINK: CHEBI
174695
CH$LINK: PUBCHEM
CID:10850461
CH$LINK: INCHIKEY
LFZSOJABLBVGRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9025755
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.847 min
MS$FOCUSED_ION: BASE_PEAK 283.1187
MS$FOCUSED_ION: PRECURSOR_M/Z 283.119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-00or-9600000000-3e0a3c5c2f4eae80c2d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.27
52.0309 C4H4+ 1 52.0308 2.58
53.0386 C4H5+ 1 53.0386 0.94
65.0385 C5H5+ 1 65.0386 -0.69
66.0338 C4H4N+ 1 66.0338 -0.09
67.0417 C4H5N+ 1 67.0417 1.12
68.0494 C4H6N+ 1 68.0495 -0.52
77.0385 C6H5+ 1 77.0386 -0.72
78.0338 C5H4N+ 1 78.0338 -0.42
79.0417 C5H5N+ 1 79.0417 0.11
79.0541 C6H7+ 1 79.0542 -1.37
80.0496 C5H6N+ 1 80.0495 1.02
89.0388 C7H5+ 1 89.0386 2.63
91.0543 C7H7+ 1 91.0542 0.37
92.0368 C5H4N2+ 1 92.0369 -1.05
93.0447 C5H5N2+ 1 93.0447 0.13
93.0572 C6H7N+ 1 93.0573 -1.29
94.0289 C5H4NO+ 1 94.0287 1.91
94.0526 C5H6N2+ 1 94.0525 0.88
95.0604 C5H7N2+ 1 95.0604 0.24
96.0443 C5H6NO+ 1 96.0444 -0.48
96.0684 C5H8N2+ 1 96.0682 2.17
103.0292 C6H3N2+ 1 103.0291 0.89
104.0496 C7H6N+ 1 104.0495 1.31
105.0447 C6H5N2+ 1 105.0447 0.04
106.0288 C6H4NO+ 1 106.0287 0.25
106.0653 C7H8N+ 1 106.0651 1.39
116.0495 C8H6N+ 1 116.0495 0.5
117.0574 C8H7N+ 1 117.0573 0.78
118.0527 C7H6N2+ 1 118.0525 1.53
119.0481 C6H5N3+ 1 119.0478 2.27
119.0607 C7H7N2+ 1 119.0604 2.76
120.0554 C6H6N3+ 1 120.0556 -1.92
121.0394 C6H5N2O+ 1 121.0396 -1.65
124.0392 C6H6NO2+ 1 124.0393 -1.13
131.0603 C8H7N2+ 1 131.0604 -0.35
132.0682 C8H8N2+ 1 132.0682 0.25
133.0758 C8H9N2+ 1 133.076 -1.57
134.0601 C8H8NO+ 1 134.06 0.44
142.0524 C9H6N2+ 1 142.0525 -1.22
143.0605 C9H7N2+ 1 143.0604 1.04
144.0557 C8H6N3+ 1 144.0556 0.53
147.0557 C8H7N2O+ 1 147.0553 2.68
148.0504 C7H6N3O+ 1 148.0505 -0.81
155.0609 C10H7N2+ 1 155.0604 3.67
156.0562 C9H6N3+ 2 156.0556 3.68
158.0714 C9H8N3+ 1 158.0713 0.68
161.071 C9H9N2O+ 1 161.0709 0.18
170.0716 C10H8N3+ 1 170.0713 1.78
185.0821 C10H9N4+ 1 185.0822 -0.16
198.0663 C11H8N3O+ 1 198.0662 0.47
213.0772 C11H9N4O+ 1 213.0771 0.53
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
51.0229 747163.9 195
52.0309 172691.8 45
53.0386 269340.6 70
65.0385 193171 50
66.0338 520138.2 136
67.0417 302603.9 79
68.0494 3816667.5 999
77.0385 241908.5 63
78.0338 3629482.2 950
79.0417 1556238.1 407
79.0541 195859.4 51
80.0496 286102.3 74
89.0388 213076 55
91.0543 517356.5 135
92.0368 470697.1 123
93.0447 1940127.5 507
93.0572 220637.3 57
94.0289 178635 46
94.0526 163732.8 42
95.0604 1008206.8 263
96.0443 1157001 302
96.0684 251422.2 65
103.0292 224591.8 58
104.0496 218915.2 57
105.0447 428630 112
106.0288 88668 23
106.0653 160313.7 41
116.0495 511820.2 133
117.0574 414244.2 108
118.0527 627669.2 164
119.0481 550322.1 144
119.0607 263681.5 69
120.0554 721151.2 188
121.0394 902647.9 236
124.0392 153376.6 40
131.0603 1186743.6 310
132.0682 199389.8 52
133.0758 748675.8 195
134.0601 147331.4 38
142.0524 222038.5 58
143.0605 306832.1 80
144.0557 323569.4 84
147.0557 231318.1 60
148.0504 215141.6 56
155.0609 160825.4 42
156.0562 143798.6 37
158.0714 419633.2 109
161.071 304647.6 79
170.0716 359577.6 94
185.0821 1350800 353
198.0663 744135.1 194
213.0772 399037.6 104
//
